(8S,9R,10R,13R,14S)-17-(6-hydroxyhexan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C25H40O2 — CID 56990848

IUPAC(8S,9R,10R,13R,14S)-17-(6-hydroxyhexan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(CCCCO)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C25H40O2/c1-17(6-4-5-15-26)21-9-10-22-20-8-7-18-16-19(27)11-13-24(18,2)23(20)12-14-25(21,22)3/h16-17,20-23,26H,4-15H2,1-3H3/t17?,20-,21?,22-,23+,24-,25+/m0/s1
InChIKeyYIJJZVCPUZMYHM-ZQCWGTNRSA-N
MW372.59 g/mol
LogP5.93
Rot. Bonds5

About (8S,9R,10R,13R,14S)-17-(6-hydroxyhexan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10R,13R,14S)-17-(6-hydroxyhexan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 56990848) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is (8S,9R,10R,13R,14S)-17-(6-hydroxyhexan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10R,13R,14S)-17-(6-hydroxyhexan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID56990848
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name(8S,9R,10R,13R,14S)-17-(6-hydroxyhexan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(CCCCO)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C25H40O2/c1-17(6-4-5-15-26)21-9-10-22-20-8-7-18-16-19(27)11-13-24(18,2)23(20)12-14-25(21,22)3/h16-17,20-23,26H,4-15H2,1-3H3/t17?,20-,21?,22-,23+,24-,25+/m0/s1
InChIKeyYIJJZVCPUZMYHM-ZQCWGTNRSA-N
XLogP5.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9R,10R,13R,14S)-17-(6-hydroxyhexan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9R,10R,13R,14R,17S)-17-[(2S)-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125031666
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 159132532
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 167995481
(10R,13S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 117066105
(10R,13S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59962660
(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-chloroheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70694627
(10R,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 58123479
acetic acid;(8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 86745918
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CID 176946191
[6-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-methylheptyl] acetate
CID 544332
[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
CID 22213537
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13R,14S)-17-(6-hydroxyhexan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10R,13R,14S)-17-(6-hydroxyhexan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 56990848) is (8S,9R,10R,13R,14S)-17-(6-hydroxyhexan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10R,13R,14S)-17-(6-hydroxyhexan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10R,13R,14S)-17-(6-hydroxyhexan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC(CCCCO)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (8S,9R,10R,13R,14S)-17-(6-hydroxyhexan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is YIJJZVCPUZMYHM-ZQCWGTNRSA-N. The full InChI is InChI=1S/C25H40O2/c1-17(6-4-5-15-26)21-9-10-22-20-8-7-18-16-19(27)11-13-24(18,2)23(20)12-14-25(21,22)3/h16-17,20-23,26H,4-15H2,1-3H3/t17?,20-,21?,22-,23+,24-,25+/m0/s1.
What are the key properties of (8S,9R,10R,13R,14S)-17-(6-hydroxyhexan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9R,10R,13R,14S)-17-(6-hydroxyhexan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 372.59 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13R,14S)-17-(6-hydroxyhexan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 56990848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).