(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

C28H48O3 — CID 100974554

IUPAC(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
SMILESCCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(OC)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48O3/c1-5-6-7-8-9-10-11-20-12-13-23-22-18-25(30)28(31-4)19-21(29)14-17-27(28,3)24(22)15-16-26(20,23)2/h20-24,29H,5-19H2,1-4H3/t20-,21+,22-,23-,24-,26+,27+,28-/m0/s1
InChIKeyOLRRHAASFXDJPV-CERQIBMSSA-N
MW432.69 g/mol
LogP6.70
Rot. Bonds8

About (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

(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 (PubChem CID 100974554) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100974554
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name(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
SMILESCCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(OC)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48O3/c1-5-6-7-8-9-10-11-20-12-13-23-22-18-25(30)28(31-4)19-21(29)14-17-27(28,3)24(22)15-16-26(20,23)2/h20-24,29H,5-19H2,1-4H3/t20-,21+,22-,23-,24-,26+,27+,28-/m0/s1
InChIKeyOLRRHAASFXDJPV-CERQIBMSSA-N
XLogP6.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
2-(5-bromo-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl)-1,3-thiazol-4-one
CID 135564117
(8S,9R,10R,13S,14S)-5-fluoro-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 66959756
(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
[(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100974566
(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-1-pentyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 67936901
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
(3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 58821028
[(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate
CID 124902764
(5R,6S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-3'-methylidene-17-octylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,5'-oxolane]-2',3-dione
CID 100995221
(8S,9S,10S,13R,14S)-2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-10,13-dimethyl-17-octyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 91744024
3-ethyl-17-hexyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 178033741

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(OC)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is OLRRHAASFXDJPV-CERQIBMSSA-N. The full InChI is InChI=1S/C28H48O3/c1-5-6-7-8-9-10-11-20-12-13-23-22-18-25(30)28(31-4)19-21(29)14-17-27(28,3)24(22)15-16-26(20,23)2/h20-24,29H,5-19H2,1-4H3/t20-,21+,22-,23-,24-,26+,27+,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.69 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100974554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).