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

C36H44O2 — CID 124776439

IUPAC(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyl-5,5-diphenyloxolan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2[C@]1(C)CCC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C36H44O2/c1-33-20-18-28(37)24-27(33)14-15-29-30-16-17-32(34(30,2)21-19-31(29)33)35(3)22-23-36(38-35,25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,24,29-32H,14-23H2,1-3H3/t29-,30-,31-,32-,33+,34+,35+/m1/s1
InChIKeyOHAANEIIOVTZON-JNVZQMLOSA-N
MW508.75 g/mol
LogP8.65
Rot. Bonds3

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

(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyl-5,5-diphenyloxolan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 124776439) has the molecular formula C36H44O2 and a molecular weight of 508.75 g/mol. Its IUPAC name is (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyl-5,5-diphenyloxolan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyl-5,5-diphenyloxolan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID124776439
Molecular FormulaC36H44O2
Molecular Weight508.75 g/mol
Exact Mass508.33
IUPAC Name(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyl-5,5-diphenyloxolan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2[C@]1(C)CCC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C36H44O2/c1-33-20-18-28(37)24-27(33)14-15-29-30-16-17-32(34(30,2)21-19-31(29)33)35(3)22-23-36(38-35,25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,24,29-32H,14-23H2,1-3H3/t29-,30-,31-,32-,33+,34+,35+/m1/s1
InChIKeyOHAANEIIOVTZON-JNVZQMLOSA-N
XLogP8.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11872216
(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59976941
(8S,9S,10R,13S,14S,17S)-17-(3-benzoyl-2-methyloxiran-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 53497256
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(8R,9S,10R,13S,14S,17S)-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 13215786
(10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 143378704

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyl-5,5-diphenyloxolan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyl-5,5-diphenyloxolan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 124776439) is (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyl-5,5-diphenyloxolan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyl-5,5-diphenyloxolan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyl-5,5-diphenyloxolan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2[C@]1(C)CCC(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyl-5,5-diphenyloxolan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is OHAANEIIOVTZON-JNVZQMLOSA-N. The full InChI is InChI=1S/C36H44O2/c1-33-20-18-28(37)24-27(33)14-15-29-30-16-17-32(34(30,2)21-19-31(29)33)35(3)22-23-36(38-35,25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,24,29-32H,14-23H2,1-3H3/t29-,30-,31-,32-,33+,34+,35+/m1/s1.
What are the key properties of (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyl-5,5-diphenyloxolan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyl-5,5-diphenyloxolan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 508.75 g/mol, XLogP of 8.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyl-5,5-diphenyloxolan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 124776439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).