(8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

C27H46O2 — CID 21117680

IUPAC(8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4CCCC(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O2/c1-17(2)8-6-9-18(3)20-12-13-21-19-16-24(28)23-10-7-11-25(29)27(23,5)22(19)14-15-26(20,21)4/h17-23,25,29H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23?,25?,26-,27-/m1/s1
InChIKeyDUGQRYZRHIVADK-GGLGBZJVSA-N
MW402.66 g/mol
LogP6.65
Rot. Bonds5

About (8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

(8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 21117680) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID21117680
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name(8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4CCCC(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O2/c1-17(2)8-6-9-18(3)20-12-13-21-19-16-24(28)23-10-7-11-25(29)27(23,5)22(19)14-15-26(20,21)4/h17-23,25,29H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23?,25?,26-,27-/m1/s1
InChIKeyDUGQRYZRHIVADK-GGLGBZJVSA-N
XLogP6.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 21117680) is (8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4CCCC(O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is DUGQRYZRHIVADK-GGLGBZJVSA-N. The full InChI is InChI=1S/C27H46O2/c1-17(2)8-6-9-18(3)20-12-13-21-19-16-24(28)23-10-7-11-25(29)27(23,5)22(19)14-15-26(20,21)4/h17-23,25,29H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23?,25?,26-,27-/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
(8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 402.66 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 21117680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).