(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one

C27H38O — CID 101041466

IUPAC(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C27H38O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,14,17-19,23H,6-8,11-13,15-16H2,1-5H3/t19-,23-,26+,27-/m1/s1
InChIKeyFQKNZBMILRIZPQ-BHSMJKLQSA-N
MW378.60 g/mol
LogP7.36
Rot. Bonds5

About (10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one

(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one (PubChem CID 101041466) has the molecular formula C27H38O and a molecular weight of 378.60 g/mol. Its IUPAC name is (10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one
PubChem CID101041466
Molecular FormulaC27H38O
Molecular Weight378.60 g/mol
Exact Mass378.29
IUPAC Name(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C27H38O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,14,17-19,23H,6-8,11-13,15-16H2,1-5H3/t19-,23-,26+,27-/m1/s1
InChIKeyFQKNZBMILRIZPQ-BHSMJKLQSA-N
XLogP7.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3S,9R,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325861
(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 52931302
(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,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 90435765
(3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46840178
(8S,9S,10R,13R,14S,17R)-6,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163466842
10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779723
(6E,8S,9S,10R,13R,14S,17R)-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10811705
(8S,9S,10R,13R,14S,17R)-7-hydroxy-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 138629148
(17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 101287844
(1S,2R,11R,12S,15R,16R)-9-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,7.012,16]octadec-6-en-5-one
CID 156748541

Frequently Asked Questions

What is the IUPAC name of (10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one (CID 101041466) is (10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one is CC(C)CCC[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C.
What is the InChIKey of (10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is FQKNZBMILRIZPQ-BHSMJKLQSA-N. The full InChI is InChI=1S/C27H38O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,14,17-19,23H,6-8,11-13,15-16H2,1-5H3/t19-,23-,26+,27-/m1/s1.
What are the key properties of (10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 378.60 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 101041466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).