[(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate

C37H50O2 — CID 66778677

IUPAC[(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate
SMILESCC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CCC2C3=CC=C4C[C@@H](OC(=O)C=Cc5ccccc5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C37H50O2/c1-25(2)26(3)12-13-27(4)32-17-18-33-31-16-15-29-24-30(39-35(38)19-14-28-10-8-7-9-11-28)20-22-36(29,5)34(31)21-23-37(32,33)6/h7-16,19,25-27,30,32-34H,17-18,20-24H2,1-6H3/t26-,27+,30-,32+,33?,34?,36-,37+/m0/s1
InChIKeyWXTJVZXYXTUEQZ-PKZMWZFCSA-N
MW526.81 g/mol
LogP9.60
Rot. Bonds7

About [(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate

[(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate (PubChem CID 66778677) has the molecular formula C37H50O2 and a molecular weight of 526.81 g/mol. Its IUPAC name is [(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate
PubChem CID66778677
Molecular FormulaC37H50O2
Molecular Weight526.81 g/mol
Exact Mass526.38
IUPAC Name[(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate
SMILESCC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CCC2C3=CC=C4C[C@@H](OC(=O)C=Cc5ccccc5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C37H50O2/c1-25(2)26(3)12-13-27(4)32-17-18-33-31-16-15-29-24-30(39-35(38)19-14-28-10-8-7-9-11-28)20-22-36(29,5)34(31)21-23-37(32,33)6/h7-16,19,25-27,30,32-34H,17-18,20-24H2,1-6H3/t26-,27+,30-,32+,33?,34?,36-,37+/m0/s1
InChIKeyWXTJVZXYXTUEQZ-PKZMWZFCSA-N
XLogP9.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate with MolForge

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Related Compounds

[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6436903
[(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 57278086
[(3S,9S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate
CID 72710714
[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadec-9-enoate
CID 74441050
(3R,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124897130
(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70544775
(3S,9S,10R,13R,14R,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163000930
(9R,10R,13R,14R,17S)-17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163000927
(3S,10R,13R)-17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91171783
(3S,9S,10R,13R,14S,17R)-17-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125126218
(3S,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7094294
[(9S,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate
CID 54366730

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate?
The IUPAC name of [(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate (CID 66778677) is [(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate is CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CCC2C3=CC=C4C[C@@H](OC(=O)C=Cc5ccccc5)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate?
The InChIKey is WXTJVZXYXTUEQZ-PKZMWZFCSA-N. The full InChI is InChI=1S/C37H50O2/c1-25(2)26(3)12-13-27(4)32-17-18-33-31-16-15-29-24-30(39-35(38)19-14-28-10-8-7-9-11-28)20-22-36(29,5)34(31)21-23-37(32,33)6/h7-16,19,25-27,30,32-34H,17-18,20-24H2,1-6H3/t26-,27+,30-,32+,33?,34?,36-,37+/m0/s1.
What are the key properties of [(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate?
[(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate has a molecular weight of 526.81 g/mol, XLogP of 9.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 66778677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).