(6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one

C27H42O3 — CID 22818350

IUPAC(6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
SMILESCC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H42O3/c1-17(2)24(28)11-6-18(3)21-9-10-22-20-8-7-19-16-27(29,30)15-14-25(19,4)23(20)12-13-26(21,22)5/h7-8,17-18,21-23,29-30H,6,9-16H2,1-5H3/t18-,21-,22+,23+,25+,26-/m1/s1
InChIKeyRSCJKZPBPYTLPF-UGJHKWMDSA-N
MW414.63 g/mol
LogP5.81
Rot. Bonds5

About (6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one

(6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one (PubChem CID 22818350) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is (6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one.

Molecular Properties

Compound Name(6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
PubChem CID22818350
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name(6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
SMILESCC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H42O3/c1-17(2)24(28)11-6-18(3)21-9-10-22-20-8-7-19-16-27(29,30)15-14-25(19,4)23(20)12-13-26(21,22)5/h7-8,17-18,21-23,29-30H,6,9-16H2,1-5H3/t18-,21-,22+,23+,25+,26-/m1/s1
InChIKeyRSCJKZPBPYTLPF-UGJHKWMDSA-N
XLogP5.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one with MolForge

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Related Compounds

(13R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142158674
methyl (6R)-6-[(9S,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
CID 70182462
(3S,9S,10R,13R,14R,17R)-17-[(5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57378372
(3R,9S,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 125031303
(3S,9R,10S,13R,14R,17R)-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162432390
(6R)-6-[(9S,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
CID 70632118
[(3R,9S,10S,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031410
(9S,14R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 156895362
3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 176928958
methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 167996389
(3S,9S,10R,13R,14R,17R)-17-[(2R)-6,7-dimethyloctan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 176870493
1-[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]ethanone
CID 151780989

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one?
The IUPAC name of (6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one (CID 22818350) is (6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one.
What is the SMILES notation for (6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one?
The canonical SMILES for (6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one is CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one?
The InChIKey is RSCJKZPBPYTLPF-UGJHKWMDSA-N. The full InChI is InChI=1S/C27H42O3/c1-17(2)24(28)11-6-18(3)21-9-10-22-20-8-7-19-16-27(29,30)15-14-25(19,4)23(20)12-13-26(21,22)5/h7-8,17-18,21-23,29-30H,6,9-16H2,1-5H3/t18-,21-,22+,23+,25+,26-/m1/s1.
What are the key properties of (6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one?
(6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one has a molecular weight of 414.63 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one is sourced from PubChem (CID 22818350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).