(8R,9R,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-8,9,10,13,14-pentamethyl-2,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one

C24H36O3 — CID 11917285

IUPAC(8R,9R,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-8,9,10,13,14-pentamethyl-2,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC3=CC(=O)CC[C@@]3(C)[C@@]1(C)CC[C@@]1(C)[C@@H](C(=O)CO)CC[C@@]21C
InChIInChI=1S/C24H36O3/c1-20-9-7-17(26)14-16(20)6-10-24(5)22(3)11-8-18(19(27)15-25)21(22,2)12-13-23(20,24)4/h14,18,25H,6-13,15H2,1-5H3/t18-,20-,21+,22-,23-,24-/m1/s1
InChIKeyLVQXUOUMCMUUEH-POTYRQCXSA-N
MW372.55 g/mol
LogP4.87
Rot. Bonds2

About (8R,9R,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-8,9,10,13,14-pentamethyl-2,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9R,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-8,9,10,13,14-pentamethyl-2,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 11917285) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (8R,9R,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-8,9,10,13,14-pentamethyl-2,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-8,9,10,13,14-pentamethyl-2,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID11917285
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name(8R,9R,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-8,9,10,13,14-pentamethyl-2,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC3=CC(=O)CC[C@@]3(C)[C@@]1(C)CC[C@@]1(C)[C@@H](C(=O)CO)CC[C@@]21C
InChIInChI=1S/C24H36O3/c1-20-9-7-17(26)14-16(20)6-10-24(5)22(3)11-8-18(19(27)15-25)21(22,2)12-13-23(20,24)4/h14,18,25H,6-13,15H2,1-5H3/t18-,20-,21+,22-,23-,24-/m1/s1
InChIKeyLVQXUOUMCMUUEH-POTYRQCXSA-N
XLogP4.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9R,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-8,9,10,13,14-pentamethyl-2,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine
CID 142124265
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
(8S,9S,10R,13S,14S,17S)-11-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70355241
(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22814328
[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate
CID 57032615
(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-9,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 129082359
(8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18607933
17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20566908
S-[(7R,8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] ethanethioate
CID 16657482
S-[(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] ethanethioate
CID 57315953
(8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56625887

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-8,9,10,13,14-pentamethyl-2,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-8,9,10,13,14-pentamethyl-2,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 11917285) is (8R,9R,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-8,9,10,13,14-pentamethyl-2,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-8,9,10,13,14-pentamethyl-2,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-8,9,10,13,14-pentamethyl-2,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC3=CC(=O)CC[C@@]3(C)[C@@]1(C)CC[C@@]1(C)[C@@H](C(=O)CO)CC[C@@]21C.
What is the InChIKey of (8R,9R,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-8,9,10,13,14-pentamethyl-2,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is LVQXUOUMCMUUEH-POTYRQCXSA-N. The full InChI is InChI=1S/C24H36O3/c1-20-9-7-17(26)14-16(20)6-10-24(5)22(3)11-8-18(19(27)15-25)21(22,2)12-13-23(20,24)4/h14,18,25H,6-13,15H2,1-5H3/t18-,20-,21+,22-,23-,24-/m1/s1.
What are the key properties of (8R,9R,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-8,9,10,13,14-pentamethyl-2,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9R,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-8,9,10,13,14-pentamethyl-2,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 372.55 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-8,9,10,13,14-pentamethyl-2,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 11917285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).