[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-oxo-2-phenylacetate

C36H52O5 — CID 140551531

IUPAC[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-oxo-2-phenylacetate
SMILESCO[C@]1(OC(=O)C(=O)c2ccccc2)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@@H](O)CCC(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C36H52O5/c1-23(2)12-17-31(37)24(3)28-15-16-29-27-14-13-26-22-36(40-6,41-33(39)32(38)25-10-8-7-9-11-25)21-20-34(26,4)30(27)18-19-35(28,29)5/h7-11,13,23-24,27-31,37H,12,14-22H2,1-6H3/t24-,27-,28+,29-,30-,31-,34-,35+,36-/m0/s1
InChIKeyMGRJKMLORLQVPC-VUIXDLKESA-N
MW564.81 g/mol
LogP7.77
Rot. Bonds9

About [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-oxo-2-phenylacetate

[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-oxo-2-phenylacetate (PubChem CID 140551531) has the molecular formula C36H52O5 and a molecular weight of 564.81 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-oxo-2-phenylacetate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-oxo-2-phenylacetate
PubChem CID140551531
Molecular FormulaC36H52O5
Molecular Weight564.81 g/mol
Exact Mass564.38
IUPAC Name[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-oxo-2-phenylacetate
SMILESCO[C@]1(OC(=O)C(=O)c2ccccc2)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@@H](O)CCC(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C36H52O5/c1-23(2)12-17-31(37)24(3)28-15-16-29-27-14-13-26-22-36(40-6,41-33(39)32(38)25-10-8-7-9-11-25)21-20-34(26,4)30(27)18-19-35(28,29)5/h7-11,13,23-24,27-31,37H,12,14-22H2,1-6H3/t24-,27-,28+,29-,30-,31-,34-,35+,36-/m0/s1
InChIKeyMGRJKMLORLQVPC-VUIXDLKESA-N
XLogP7.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-oxo-2-phenylacetate with MolForge

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Related Compounds

(3S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 142332400
(8S,9S,10R,13S,14S,17R)-3-fluoro-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 54478239
(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 175288776
[(2S,3R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] benzoate
CID 134455185
[(3R,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99600673
(3S,10R,13S)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91885968
(8S,9S,10R,13S,14S,17R)-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139034664
[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate
CID 166170884
[(3S,8R,9R,10R,13S,14R)-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] benzoate
CID 53393669
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-phenylbutan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 172677439
(3R,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 172694011
[(3R,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67841261

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-oxo-2-phenylacetate?
The IUPAC name of [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-oxo-2-phenylacetate (CID 140551531) is [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-oxo-2-phenylacetate.
What is the SMILES notation for [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-oxo-2-phenylacetate?
The canonical SMILES for [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-oxo-2-phenylacetate is CO[C@]1(OC(=O)C(=O)c2ccccc2)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@@H](O)CCC(C)C)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-oxo-2-phenylacetate?
The InChIKey is MGRJKMLORLQVPC-VUIXDLKESA-N. The full InChI is InChI=1S/C36H52O5/c1-23(2)12-17-31(37)24(3)28-15-16-29-27-14-13-26-22-36(40-6,41-33(39)32(38)25-10-8-7-9-11-25)21-20-34(26,4)30(27)18-19-35(28,29)5/h7-11,13,23-24,27-31,37H,12,14-22H2,1-6H3/t24-,27-,28+,29-,30-,31-,34-,35+,36-/m0/s1.
What are the key properties of [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-oxo-2-phenylacetate?
[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-oxo-2-phenylacetate has a molecular weight of 564.81 g/mol, XLogP of 7.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-oxo-2-phenylacetate is sourced from PubChem (CID 140551531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).