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

C27H44O2 — CID 145439268

IUPAC(3S,17S)-17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
SMILESCC(C)(C)CCCC[C@H]1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3C(=O)CC21C
InChIInChI=1S/C27H44O2/c1-25(2,3)14-7-6-8-18-10-12-22-21-11-9-19-16-20(28)13-15-26(19,4)24(21)23(29)17-27(18,22)5/h9,18,20-22,24,28H,6-8,10-17H2,1-5H3/t18-,20-,21?,22?,24?,26?,27?/m0/s1
InChIKeyNQUIISUBSSFHAZ-FGELYGGXSA-N
MW400.65 g/mol
LogP6.71
Rot. Bonds4

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

(3S,17S)-17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one (PubChem CID 145439268) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (3S,17S)-17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(3S,17S)-17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
PubChem CID145439268
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name(3S,17S)-17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
SMILESCC(C)(C)CCCC[C@H]1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3C(=O)CC21C
InChIInChI=1S/C27H44O2/c1-25(2,3)14-7-6-8-18-10-12-22-21-11-9-19-16-20(28)13-15-26(19,4)24(21)23(29)17-27(18,22)5/h9,18,20-22,24,28H,6-8,10-17H2,1-5H3/t18-,20-,21?,22?,24?,26?,27?/m0/s1
InChIKeyNQUIISUBSSFHAZ-FGELYGGXSA-N
XLogP6.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,17S)-17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of (3S,17S)-17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one (CID 145439268) is (3S,17S)-17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (3S,17S)-17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for (3S,17S)-17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one is CC(C)(C)CCCC[C@H]1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3C(=O)CC21C.
What is the InChIKey of (3S,17S)-17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is NQUIISUBSSFHAZ-FGELYGGXSA-N. The full InChI is InChI=1S/C27H44O2/c1-25(2,3)14-7-6-8-18-10-12-22-21-11-9-19-16-20(28)13-15-26(19,4)24(21)23(29)17-27(18,22)5/h9,18,20-22,24,28H,6-8,10-17H2,1-5H3/t18-,20-,21?,22?,24?,26?,27?/m0/s1.
What are the key properties of (3S,17S)-17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one?
(3S,17S)-17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 400.65 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,17S)-17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 145439268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).