[(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

C36H50O8 — CID 102149117

IUPAC[(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
SMILESCC(C)(O)CCC(O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(OC(=O)/C=C/c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H50O8/c1-32(2,41)16-15-30(39)35(5,42)29-14-18-36(43)24-19-26(37)25-20-27(38)28(21-33(25,3)23(24)13-17-34(29,36)4)44-31(40)12-11-22-9-7-6-8-10-22/h6-12,19,23,25,27-30,38-39,41-43H,13-18,20-21H2,1-5H3/b12-11+/t23-,25?,27?,28?,29-,30?,33+,34+,35+,36+/m0/s1
InChIKeyDXVLKBLMTNJMNC-UXVZNOPCSA-N
MW610.79 g/mol
LogP4.12
Rot. Bonds8

About [(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

[(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 (PubChem CID 102149117) has the molecular formula C36H50O8 and a molecular weight of 610.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102149117
Molecular FormulaC36H50O8
Molecular Weight610.79 g/mol
Exact Mass610.35
IUPAC Name[(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
SMILESCC(C)(O)CCC(O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(OC(=O)/C=C/c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H50O8/c1-32(2,41)16-15-30(39)35(5,42)29-14-18-36(43)24-19-26(37)25-20-27(38)28(21-33(25,3)23(24)13-17-34(29,36)4)44-31(40)12-11-22-9-7-6-8-10-22/h6-12,19,23,25,27-30,38-39,41-43H,13-18,20-21H2,1-5H3/b12-11+/t23-,25?,27?,28?,29-,30?,33+,34+,35+,36+/m0/s1
InChIKeyDXVLKBLMTNJMNC-UXVZNOPCSA-N
XLogP4.12
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.79
LogP ≤ 54.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(O)CCC(O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(OC(=O)/C=C/c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is DXVLKBLMTNJMNC-UXVZNOPCSA-N. The full InChI is InChI=1S/C36H50O8/c1-32(2,41)16-15-30(39)35(5,42)29-14-18-36(43)24-19-26(37)25-20-27(38)28(21-33(25,3)23(24)13-17-34(29,36)4)44-31(40)12-11-22-9-7-6-8-10-22/h6-12,19,23,25,27-30,38-39,41-43H,13-18,20-21H2,1-5H3/b12-11+/t23-,25?,27?,28?,29-,30?,33+,34+,35+,36+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 610.79 g/mol, XLogP of 4.12, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102149117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).