[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

C21H30O5 — CID 91450103

IUPAC[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILESCC(=O)OC1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CC[C@H](O)C(=O)C12
InChIInChI=1S/C21H30O5/c1-11(22)26-16-10-12-13-4-5-17(24)20(13,2)8-6-14(12)21(3)9-7-15(23)19(25)18(16)21/h12-16,18,23H,4-10H2,1-3H3/t12-,13-,14-,15-,16?,18?,20-,21+/m0/s1
InChIKeyIIUJUYGUTNQWBI-NQRSRZPUSA-N
MW362.47 g/mol
LogP2.68
Rot. Bonds1

About [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate (PubChem CID 91450103) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
PubChem CID91450103
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILESCC(=O)OC1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CC[C@H](O)C(=O)C12
InChIInChI=1S/C21H30O5/c1-11(22)26-16-10-12-13-4-5-17(24)20(13,2)8-6-14(12)21(3)9-7-15(23)19(25)18(16)21/h12-16,18,23H,4-10H2,1-3H3/t12-,13-,14-,15-,16?,18?,20-,21+/m0/s1
InChIKeyIIUJUYGUTNQWBI-NQRSRZPUSA-N
XLogP2.68
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione
CID 91393468
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate;ethane-1,2-diol
CID 174554424
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050
(3R,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2825511
[(6R)-10,13-dimethyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 23644996
[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 14777455

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate (CID 91450103) is [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate is CC(=O)OC1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CC[C@H](O)C(=O)C12.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
The InChIKey is IIUJUYGUTNQWBI-NQRSRZPUSA-N. The full InChI is InChI=1S/C21H30O5/c1-11(22)26-16-10-12-13-4-5-17(24)20(13,2)8-6-14(12)21(3)9-7-15(23)19(25)18(16)21/h12-16,18,23H,4-10H2,1-3H3/t12-,13-,14-,15-,16?,18?,20-,21+/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate has a molecular weight of 362.47 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate is sourced from PubChem (CID 91450103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).