CAS 52610-77-2|CAS 13190-97-1|Nonaisoprenol|Solanesol|Betulanonaprenol|solanesol|(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol...

General Information

Structure

Molecular Formula

C₄₅H₇₄O

Molecular Mass

631.06846

Exact Mass

630.57396699

Charge

InChI

InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+

InChIKey

AFPLNGZPBSKHHQ-MEGGAXOGSA-N

Canonic Smiles

OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C

Isomeric Smiles

OC/C=C(/CC/C=C(\C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C

Calculated Properties

JChem

LogD (pH = 7.4)

14.12

LogD (pH = 5.5)

14.12

Log P

14.12

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

16.33

Polar Surface Area

20.23

Polarizability

86.18

Molar Refractivity

217.80

LOG S

-15.32

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

NonaisoprenolSolanesolBetulanonaprenolSolanesol from tobaccoSolanesyl Bromide(2E,6E,10E,14E,18E,22E,26E,30E)-1-Bromo-3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenetrans-Solanesyl Bromidesolanesol

IUPAC Traditional name

solanesol 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol

IUPAC name

(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol

Names and Identifiers

Registration numbers

CAS Number

52610-77-213190-97-1

PubChem SID

24899813162037905249807019

MDL Number

PubChem CID

CHEMBL

CompTox Database

SureChEMBL Database

ACToR Database

CHEBI ID

Reaxys Registry

Registration numbers

Properties

Product Information

Salt Data

Free Base

Empirical Formula (Hill Notation)

C45H74O

Purity

≥90% (HPLC)

Certificate of Analysis

Download link

Safety Information

Storage Condition

-20°C

-20°C Freezer

German water hazard class

MSDS Link

Download link

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Storage Temperature

-20°C

RTECS

MP5366666

Storage Warning

Light Sensitive

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Selleck Chemicals

S2360

Related research area: Metabolic Disease

Sigma Aldrich

S8754

Biochem/physiol Actions
This C45 isoprenoid alcohol is the most abundant lipid in tobacco leaves. It may be an important precursor of the tumorigenic polynuclear aromatic hydrocarbons of smoke.

TRC

S676520

Solanesyl (S676500) derivative, a high molecular weight isoprenoid alcohol isolated from tobacco leaf.

ChEBI

CHEBI:26718

A nonaprenol that is hexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol substituted by 9 methyl groups at positions 3, 7, 11, 15, 19, 23, 27, 31 and 35 (the all-trans0stereoisomer).

Molecule Details

References

PubChem Literature

From Data Sources

• www.springerlink.com/index/3l315l7uv0799473.pdf

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

Synonyms

IUPAC Traditional name

solanesol 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol

IUPAC name

Registration numbers

CAS Number

52610-77-213190-97-1

PubChem SID

24899813162037905249807019

MDL Number

PubChem CID

CHEMBL

CompTox Database

SureChEMBL Database

ACToR Database

CHEBI ID

Reaxys Registry

Properties

Product Information

Salt Data

Free Base

Empirical Formula (Hill Notation)

C45H74O

Purity

≥90% (HPLC)

Certificate of Analysis

Download link

Safety Information

Storage Condition

-20°C

-20°C Freezer

German water hazard class

MSDS Link

Download link

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Storage Temperature

-20°C

RTECS

MP5366666

Storage Warning

Light Sensitive

Molecule Details

Selleck Chemicals

S2360

Related research area: Metabolic Disease

Sigma Aldrich

S8754

Biochem/physiol Actions
This C45 isoprenoid alcohol is the most abundant lipid in tobacco leaves. It may be an important precursor of the tumorigenic polynuclear aromatic hydrocarbons of smoke.

TRC

S676520

Solanesyl (S676500) derivative, a high molecular weight isoprenoid alcohol isolated from tobacco leaf.

ChEBI

CHEBI:26718

A nonaprenol that is hexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol substituted by 9 methyl groups at positions 3, 7, 11, 15, 19, 23, 27, 31 and 35 (the all-trans0stereoisomer).

References

PubChem Literature

From Data Sources

• www.springerlink.com/index/3l315l7uv0799473.pdf

Bioactivity

PubChem BioAssay

Molecule

ID:72985