[(1R,3R,8S,9S,10R,12S,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-11-oxo-17-[(1S)-1-[(2S,4S)-4,5,5-trimethyloxolan-2-yl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate

C30H46O6 — CID 99572336

IUPAC[(1R,3R,8S,9S,10R,12S,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-11-oxo-17-[(1S)-1-[(2S,4S)-4,5,5-trimethyloxolan-2-yl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)[C@H]2[C@@H](CC=C3C[C@@H](O)C[C@@H](O)[C@@]32C)[C@@H]2CC[C@H]([C@H](C)[C@@H]3C[C@H](C)C(C)(C)O3)[C@@]12C
InChIInChI=1S/C30H46O6/c1-15-12-23(36-28(15,4)5)16(2)21-10-11-22-20-9-8-18-13-19(32)14-24(33)29(18,6)25(20)26(34)27(30(21,22)7)35-17(3)31/h8,15-16,19-25,27,32-33H,9-14H2,1-7H3/t15-,16-,19+,20-,21+,22-,23-,24+,25+,27+,29+,30+/m0/s1
InChIKeyPIYAYUXMKVAJDS-SZZKOFBISA-N
MW502.69 g/mol
LogP4.46
Rot. Bonds3

About [(1R,3R,8S,9S,10R,12S,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-11-oxo-17-[(1S)-1-[(2S,4S)-4,5,5-trimethyloxolan-2-yl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate

[(1R,3R,8S,9S,10R,12S,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-11-oxo-17-[(1S)-1-[(2S,4S)-4,5,5-trimethyloxolan-2-yl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate (PubChem CID 99572336) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is [(1R,3R,8S,9S,10R,12S,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-11-oxo-17-[(1S)-1-[(2S,4S)-4,5,5-trimethyloxolan-2-yl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,8S,9S,10R,12S,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-11-oxo-17-[(1S)-1-[(2S,4S)-4,5,5-trimethyloxolan-2-yl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
PubChem CID99572336
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name[(1R,3R,8S,9S,10R,12S,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-11-oxo-17-[(1S)-1-[(2S,4S)-4,5,5-trimethyloxolan-2-yl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)[C@H]2[C@@H](CC=C3C[C@@H](O)C[C@@H](O)[C@@]32C)[C@@H]2CC[C@H]([C@H](C)[C@@H]3C[C@H](C)C(C)(C)O3)[C@@]12C
InChIInChI=1S/C30H46O6/c1-15-12-23(36-28(15,4)5)16(2)21-10-11-22-20-9-8-18-13-19(32)14-24(33)29(18,6)25(20)26(34)27(30(21,22)7)35-17(3)31/h8,15-16,19-25,27,32-33H,9-14H2,1-7H3/t15-,16-,19+,20-,21+,22-,23-,24+,25+,27+,29+,30+/m0/s1
InChIKeyPIYAYUXMKVAJDS-SZZKOFBISA-N
XLogP4.46
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.69
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,3R,8S,9S,10R,12S,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-11-oxo-17-[(1S)-1-[(2S,4S)-4,5,5-trimethyloxolan-2-yl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate with MolForge

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Related Compounds

[17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 163011498
[1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 74397415
2-[1-(1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 72999858
(1S,3R,8S,9S,10R,11R,13S,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-1,3,11-trihydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 162988419
methyl 3-[(8S,9S,10R,13R,14S,17R)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 57178072
[(3S,8R,9S,10R,12R,13R,14S,17R)-3-hydroxy-17-(4-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 11091971
[(3S,8R,9S,10R,12R,13R,14S,17R)-3-hydroxy-17-[(2R,4R,5R)-4-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 162939593
[(3S,8R,9S,10R,12R,13R,14S,17R)-3-hydroxy-17-[(2R,4R,5S)-4-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 162939594
[(1S,3R,8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10456147
[(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 163113688
(1S,3R,10R,11R,13S)-1,3,11-trihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 22832238
(1S,3R,8S,10R,11R,13S,14S)-3-acetyloxy-1,11-dihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 50989909

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,8S,9S,10R,12S,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-11-oxo-17-[(1S)-1-[(2S,4S)-4,5,5-trimethyloxolan-2-yl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?
The IUPAC name of [(1R,3R,8S,9S,10R,12S,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-11-oxo-17-[(1S)-1-[(2S,4S)-4,5,5-trimethyloxolan-2-yl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate (CID 99572336) is [(1R,3R,8S,9S,10R,12S,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-11-oxo-17-[(1S)-1-[(2S,4S)-4,5,5-trimethyloxolan-2-yl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate.
What is the SMILES notation for [(1R,3R,8S,9S,10R,12S,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-11-oxo-17-[(1S)-1-[(2S,4S)-4,5,5-trimethyloxolan-2-yl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?
The canonical SMILES for [(1R,3R,8S,9S,10R,12S,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-11-oxo-17-[(1S)-1-[(2S,4S)-4,5,5-trimethyloxolan-2-yl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate is CC(=O)O[C@@H]1C(=O)[C@H]2[C@@H](CC=C3C[C@@H](O)C[C@@H](O)[C@@]32C)[C@@H]2CC[C@H]([C@H](C)[C@@H]3C[C@H](C)C(C)(C)O3)[C@@]12C.
What is the InChIKey of [(1R,3R,8S,9S,10R,12S,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-11-oxo-17-[(1S)-1-[(2S,4S)-4,5,5-trimethyloxolan-2-yl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?
The InChIKey is PIYAYUXMKVAJDS-SZZKOFBISA-N. The full InChI is InChI=1S/C30H46O6/c1-15-12-23(36-28(15,4)5)16(2)21-10-11-22-20-9-8-18-13-19(32)14-24(33)29(18,6)25(20)26(34)27(30(21,22)7)35-17(3)31/h8,15-16,19-25,27,32-33H,9-14H2,1-7H3/t15-,16-,19+,20-,21+,22-,23-,24+,25+,27+,29+,30+/m0/s1.
What are the key properties of [(1R,3R,8S,9S,10R,12S,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-11-oxo-17-[(1S)-1-[(2S,4S)-4,5,5-trimethyloxolan-2-yl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?
[(1R,3R,8S,9S,10R,12S,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-11-oxo-17-[(1S)-1-[(2S,4S)-4,5,5-trimethyloxolan-2-yl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate has a molecular weight of 502.69 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,8S,9S,10R,12S,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-11-oxo-17-[(1S)-1-[(2S,4S)-4,5,5-trimethyloxolan-2-yl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate is sourced from PubChem (CID 99572336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).