CAS 14357-76-7|dihydroetorphine|(1S,2R,6S,14R,15R,16R)-16-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol|Dihy...

General Information

Structure

Molecular Formula

C₂₅H₃₅NO₄

Molecular Mass

413.5497

Exact Mass

413.25660861

Charge

InChI

InChI=1S/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1

InChIKey

BRTSNYPDACNMIP-FAWZKKEFSA-N

Canonic Smiles

CCCC([C@H]1C[C@]23CC[C@]1(OC)[C@H]1[C@]43CCN([C@@H]2Cc2c4c(O1)c(O)cc2)C)(O)C

Isomeric Smiles

O1[C@@H]2[C@]34[C@]5(C[C@@H]([C@]2(OC)CC5)C(O)(CCC)C)[C@H](N(CC3)C)Cc2c4c1c(O)cc2

Calculated Properties

JChem

Acid pKa

10.2385435

H Acceptors

H Donor

LogD (pH = 5.5)

-0.3292677

LogD (pH = 7.4)

1.168937

Log P

2.6628966

Molar Refractivity

115.5516

Polarizability

45.63579

Polar Surface Area

62.16

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

2.98

LOG S

-3.56

Solubility (Water)

1.14e-01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

dihydroetorphine

Synonyms

Dihydroetorphine

IUPAC name

(1S,2R,6S,14R,15R,16R)-16-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol

Names and Identifiers

Registration numbers

PubChem CID

107765

PubChem SID

16096471446507682

CAS Number

14357-76-7

Registration numbers

Properties

No Data Available

Click here to submit data