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

C22H34O3 — CID 154219756

IUPAC(8S,9S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@H]1C(=O)CO
InChIInChI=1S/C22H34O3/c1-13-10-16-15-8-7-14-6-4-5-9-21(14,2)20(15)17(24)11-22(16,3)19(13)18(25)12-23/h13-16,19-20,23H,4-12H2,1-3H3/t13-,14?,15+,16+,19-,20-,21+,22+/m1/s1
InChIKeyNBOBEDLPPMLWCK-QWHXQEOUSA-N
MW346.51 g/mol
LogP4.02
Rot. Bonds2

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

(8S,9S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (PubChem CID 154219756) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
PubChem CID154219756
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(8S,9S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@H]1C(=O)CO
InChIInChI=1S/C22H34O3/c1-13-10-16-15-8-7-14-6-4-5-9-21(14,2)20(15)17(24)11-22(16,3)19(13)18(25)12-23/h13-16,19-20,23H,4-12H2,1-3H3/t13-,14?,15+,16+,19-,20-,21+,22+/m1/s1
InChIKeyNBOBEDLPPMLWCK-QWHXQEOUSA-N
XLogP4.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(8R,9S,10S,13S,14S,17S)-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67894641
3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 11272
(3R,8S,10S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;methane
CID 142329984
(4R)-4-[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284042
(8S,9S,10S,13R,14S,17S)-17-acetyl-15,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 154083455
(5S,8S,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 10853922
(5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 123544460
17-(2-bromoacetyl)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 145065085
(8S,10R,11S,13S,14S,16S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134365977
1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid
CID 130339222
(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 165129155
(8S,9S,10R,13S,14S,16S,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67780269

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of (8S,9S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (CID 154219756) is (8S,9S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (8S,9S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for (8S,9S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is C[C@@H]1C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@H]1C(=O)CO.
What is the InChIKey of (8S,9S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is NBOBEDLPPMLWCK-QWHXQEOUSA-N. The full InChI is InChI=1S/C22H34O3/c1-13-10-16-15-8-7-14-6-4-5-9-21(14,2)20(15)17(24)11-22(16,3)19(13)18(25)12-23/h13-16,19-20,23H,4-12H2,1-3H3/t13-,14?,15+,16+,19-,20-,21+,22+/m1/s1.
What are the key properties of (8S,9S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
(8S,9S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 346.51 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 154219756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).