CAS 163018-26-6|(6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-(3-aminopropoxy)-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol|25-Hydroxy Vitamin D3 3,3'-Am...

General Information

Structure

Molecular Formula

C₃₀H₅₁NO₂

Molecular Mass

457.73144

Exact Mass

457.39197988

Charge

InChI

InChI=1S/C30H51NO2/c1-22-11-14-26(33-20-8-19-31)21-25(22)13-12-24-10-7-18-30(5)27(15-16-28(24)30)23(2)9-6-17-29(3,4)32/h12-13,23,26-28,32H,1,6-11,14-21,31H2,2-5H3/b24-12+,25-13-/t23-,26+,27-,28+,30-/m1/s1

InChIKey

RAIPMHBURQASRR-BAUWAPLESA-N

Canonic Smiles

NCCCO[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1

Isomeric Smiles

C1[C@H](CCC(=C)/C/1=C\C=C/1\[C@H]2[C@](CCC1)([C@H](CC2)[C@@H](CCCC(O)(C)C)C)C)OCCCN

Calculated Properties

JChem

Acid pKa

18.53077

H Acceptors

H Donor

LogD (pH = 5.5)

2.5379887

LogD (pH = 7.4)

3.0000577

Log P

5.5604486

Molar Refractivity

142.627

Polarizability

55.963932

Polar Surface Area

55.48

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-(3-aminopropoxy)-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

Synonyms

25-Hydroxy Vitamin D3 3,3'-Aminopropyl Ether3-O-(2-Aminoethyl)-25-hydroxyvitamin D3(εR,1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-(3-Aminopropoxy)-2-methylenecyclohexylidene]ethylidene]octahydro-α,α,ε,7a-tetramethyl-1H-indene-1-pentanol(3β,5Z,7E)-3-(3-Aminopropoxy)-9,10-secocholesta-5,7,10(19)-trien-25-ol

IUPAC name

(6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-(3-aminopropoxy)-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptan-2-ol

Names and Identifiers

Registration numbers

CAS Number

163018-26-6

PubChem CID

12020395

PubChem SID

164227359

Registration numbers

Properties

Physical Property

Solubility