3-hydroxy-10,13-dimethyl-17-(6-methylhept-4-yn-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

C27H40O2 — CID 73100102

IUPAC3-hydroxy-10,13-dimethyl-17-(6-methylhept-4-yn-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
SMILESCC(C)C#CCC(C)C1CCC2C3C(=O)C=C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H40O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,8-15H2,1-5H3
InChIKeyKGLIARATBBHHHP-UHFFFAOYSA-N
MW396.62 g/mol
LogP5.79
Rot. Bonds2

About 3-hydroxy-10,13-dimethyl-17-(6-methylhept-4-yn-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

3-hydroxy-10,13-dimethyl-17-(6-methylhept-4-yn-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one (PubChem CID 73100102) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 3-hydroxy-10,13-dimethyl-17-(6-methylhept-4-yn-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name3-hydroxy-10,13-dimethyl-17-(6-methylhept-4-yn-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
PubChem CID73100102
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name3-hydroxy-10,13-dimethyl-17-(6-methylhept-4-yn-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
SMILESCC(C)C#CCC(C)C1CCC2C3C(=O)C=C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H40O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,8-15H2,1-5H3
InChIKeyKGLIARATBBHHHP-UHFFFAOYSA-N
XLogP5.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-hydroxy-10,13-dimethyl-17-(6-methylhept-4-yn-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one with MolForge

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Related Compounds

(3S)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 91746649
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 71307326
actinium;(10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 59884221
(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 70152421
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 54433153
(3S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23425654
(3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23427461
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 135312985
(3S,8S,9S,10R,13R,14R,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 162867154
3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23063843
(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 69445143
(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 69445856

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-10,13-dimethyl-17-(6-methylhept-4-yn-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of 3-hydroxy-10,13-dimethyl-17-(6-methylhept-4-yn-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one (CID 73100102) is 3-hydroxy-10,13-dimethyl-17-(6-methylhept-4-yn-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for 3-hydroxy-10,13-dimethyl-17-(6-methylhept-4-yn-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for 3-hydroxy-10,13-dimethyl-17-(6-methylhept-4-yn-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one is CC(C)C#CCC(C)C1CCC2C3C(=O)C=C4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 3-hydroxy-10,13-dimethyl-17-(6-methylhept-4-yn-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is KGLIARATBBHHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,8-15H2,1-5H3.
What are the key properties of 3-hydroxy-10,13-dimethyl-17-(6-methylhept-4-yn-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?
3-hydroxy-10,13-dimethyl-17-(6-methylhept-4-yn-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 396.62 g/mol, XLogP of 5.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-10,13-dimethyl-17-(6-methylhept-4-yn-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 73100102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).