[(2R,3R,5S,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate

C36H50O9 — CID 162996925

IUPAC[(2R,3R,5S,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate
SMILESCC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@H](OC(=O)C=Cc5ccccc5)C[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C36H50O9/c1-31(2,41)16-15-28(38)34(5,42)27-14-18-35(43)24-19-29(39)36(44)20-25(37)26(21-33(36,4)23(24)13-17-32(27,35)3)45-30(40)12-11-22-9-7-6-8-10-22/h6-12,19,23,25-28,37-38,41-44H,13-18,20-21H2,1-5H3/t23-,25-,26-,27+,28-,32-,33-,34-,35-,36-/m1/s1
InChIKeyIALQUIVFVGRAAS-XWLIFEOLSA-N
MW626.79 g/mol
LogP3.23
Rot. Bonds8

About [(2R,3R,5S,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate

[(2R,3R,5S,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate (PubChem CID 162996925) has the molecular formula C36H50O9 and a molecular weight of 626.79 g/mol. Its IUPAC name is [(2R,3R,5S,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,5S,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate
PubChem CID162996925
Molecular FormulaC36H50O9
Molecular Weight626.79 g/mol
Exact Mass626.35
IUPAC Name[(2R,3R,5S,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate
SMILESCC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@H](OC(=O)C=Cc5ccccc5)C[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C36H50O9/c1-31(2,41)16-15-28(38)34(5,42)27-14-18-35(43)24-19-29(39)36(44)20-25(37)26(21-33(36,4)23(24)13-17-32(27,35)3)45-30(40)12-11-22-9-7-6-8-10-22/h6-12,19,23,25-28,37-38,41-44H,13-18,20-21H2,1-5H3/t23-,25-,26-,27+,28-,32-,33-,34-,35-,36-/m1/s1
InChIKeyIALQUIVFVGRAAS-XWLIFEOLSA-N
XLogP3.23
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.79
LogP ≤ 53.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R,5S,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate with MolForge

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Related Compounds

[(9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] (E)-3-phenylprop-2-enoate
CID 102149117
(2R,3S,5S,9R,10R,13R,14S,17R)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 40884439
(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 170325735
3,5,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 162892685
(10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 139291981
(14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 70679502
(2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 5316997
(2S,3S,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 51690439
(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 10457883
(2S,3R,5R,9R,10R,13R,14R,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162880587
(2S,3R,5R,6Z,9R,10R,13R,14S,17S)-6-hydroxyimino-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
CID 124897886
(2S,3R,5R,6E,9R,10R,13R,14S,17S)-6-hydroxyimino-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
CID 172939623

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate?
The IUPAC name of [(2R,3R,5S,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate (CID 162996925) is [(2R,3R,5S,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,3R,5S,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [(2R,3R,5S,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate is CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@H](OC(=O)C=Cc5ccccc5)C[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of [(2R,3R,5S,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate?
The InChIKey is IALQUIVFVGRAAS-XWLIFEOLSA-N. The full InChI is InChI=1S/C36H50O9/c1-31(2,41)16-15-28(38)34(5,42)27-14-18-35(43)24-19-29(39)36(44)20-25(37)26(21-33(36,4)23(24)13-17-32(27,35)3)45-30(40)12-11-22-9-7-6-8-10-22/h6-12,19,23,25-28,37-38,41-44H,13-18,20-21H2,1-5H3/t23-,25-,26-,27+,28-,32-,33-,34-,35-,36-/m1/s1.
What are the key properties of [(2R,3R,5S,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate?
[(2R,3R,5S,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate has a molecular weight of 626.79 g/mol, XLogP of 3.23, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 162996925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).