(1S,3R,5Z)-5-{2-[(1S,3aR,4Z,7aR)-1-[(1S)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol|(1S,3R,5Z)-5-{2-[(1S,3aR,4Z,7aR)-1...

General Information

Structure

Molecular Formula

C₂₉H₄₈O₄

Molecular Mass

460.68902

Exact Mass

460.35526002

Charge

InChI

InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11-,23-12-/t21-,24-,25+,26+,27+,28-/m0/s1

InChIKey

KLZOTDOJMRMLDX-UWVZFVHNSA-N

Canonic Smiles

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

Isomeric Smiles

CCC(O)(CC)CCCO[C@@H](C)[C@H]1CC[C@@H]2/C(=C\C=C/3\C[C@H](O)C[C@@H](O)C3=C)/CCC[C@@]12C

Calculated Properties

JChem

Acid pKa

14.24852

H Acceptors

H Donor

LogD (pH = 5.5)

4.3553677

LogD (pH = 7.4)

4.3553677

Log P

4.3553677

Molar Refractivity

137.5232

Polarizability

53.78689

Polar Surface Area

69.92

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

5.69

LOG S

-4.86

Solubility (Water)

6.32e-03 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

(1S,3R,5Z)-5-{2-[(1S,3aR,4Z,7aR)-1-[(1S)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

IUPAC Traditional name

(1S,3R,5Z)-5-{2-[(1S,3aR,4Z,7aR)-1-[(1S)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

Synonyms

1alpha,25-Dihydroxyl-20-Epi-22-Oxa-24,26,27-Trihomovitamin D3

Names and Identifiers

Registration numbers

PubChem SID

16096657346505581

PubChem CID

46936681

Registration numbers

Properties

No Data Available

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