(3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

C27H46O2 — CID 100974553

IUPAC(3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O2/c1-4-5-6-7-8-9-10-19-11-12-22-21-18-25(29)24-17-20(28)13-15-27(24,3)23(21)14-16-26(19,22)2/h19-24,28H,4-18H2,1-3H3/t19-,20+,21-,22-,23-,24+,26+,27+/m0/s1
InChIKeyIEQFBGWMDVQCCN-XYHTWHSCSA-N
MW402.66 g/mol
LogP6.94
Rot. Bonds7

About (3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

(3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 100974553) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID100974553
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name(3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O2/c1-4-5-6-7-8-9-10-19-11-12-22-21-18-25(29)24-17-20(28)13-15-27(24,3)23(21)14-16-26(19,22)2/h19-24,28H,4-18H2,1-3H3/t19-,20+,21-,22-,23-,24+,26+,27+/m0/s1
InChIKeyIEQFBGWMDVQCCN-XYHTWHSCSA-N
XLogP6.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 134106018
(3R,5R,8S,9S,10R,13R,14S,17S)-3-hydroxy-5-methoxy-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 100974554
(3S,8S,9S,10R,13R,14S,17S)-17-hexyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146180832
(5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 158521182
3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 534628
(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 45033531
(3R,5S,8S,9S,10R,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 124915891
(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 12526642
(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,4S)-4-methylhexan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170520155
(10R,13R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 134877976
(5S,10R,13S)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 16758021
(3S,5S,8R,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 11881059

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 100974553) is (3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is IEQFBGWMDVQCCN-XYHTWHSCSA-N. The full InChI is InChI=1S/C27H46O2/c1-4-5-6-7-8-9-10-19-11-12-22-21-18-25(29)24-17-20(28)13-15-27(24,3)23(21)14-16-26(19,22)2/h19-24,28H,4-18H2,1-3H3/t19-,20+,21-,22-,23-,24+,26+,27+/m0/s1.
What are the key properties of (3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
(3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 402.66 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 100974553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).