[(3S,10R,13R,17R)-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] 5-phenylpenta-2,4-dienoate

C38H54O2 — CID 71963837

IUPAC[(3S,10R,13R,17R)-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] 5-phenylpenta-2,4-dienoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)C=CC=Cc5ccccc5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C38H54O2/c1-27(2)12-11-13-28(3)33-20-21-34-32-19-18-30-26-31(22-24-37(30,4)35(32)23-25-38(33,34)5)40-36(39)17-10-9-16-29-14-7-6-8-15-29/h6-10,14-18,27-28,31-35H,11-13,19-26H2,1-5H3/t28-,31+,32?,33-,34?,35?,37+,38-/m1/s1
InChIKeyZQWQUQIGDLYSOC-DMXWFAQUSA-N
MW542.85 g/mol
LogP10.21
Rot. Bonds9

About [(3S,10R,13R,17R)-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] 5-phenylpenta-2,4-dienoate

[(3S,10R,13R,17R)-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] 5-phenylpenta-2,4-dienoate (PubChem CID 71963837) has the molecular formula C38H54O2 and a molecular weight of 542.85 g/mol. Its IUPAC name is [(3S,10R,13R,17R)-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] 5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Name[(3S,10R,13R,17R)-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] 5-phenylpenta-2,4-dienoate
PubChem CID71963837
Molecular FormulaC38H54O2
Molecular Weight542.85 g/mol
Exact Mass542.41
IUPAC Name[(3S,10R,13R,17R)-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] 5-phenylpenta-2,4-dienoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)C=CC=Cc5ccccc5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C38H54O2/c1-27(2)12-11-13-28(3)33-20-21-34-32-19-18-30-26-31(22-24-37(30,4)35(32)23-25-38(33,34)5)40-36(39)17-10-9-16-29-14-7-6-8-15-29/h6-10,14-18,27-28,31-35H,11-13,19-26H2,1-5H3/t28-,31+,32?,33-,34?,35?,37+,38-/m1/s1
InChIKeyZQWQUQIGDLYSOC-DMXWFAQUSA-N
XLogP10.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 510.21
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3S,10R,13R,17R)-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] 5-phenylpenta-2,4-dienoate with MolForge

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Related Compounds

[(3S,10R,13R,17R)-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] (2E,4E)-5-phenylpenta-2,4-dienoate
CID 51052190
4-[[(10R,13R,17R)-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]oxy]-4-oxobut-2-enoic acid
CID 91381747
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-but-2-enoate
CID 124897711
[(3S,8R,9R,10R,13R,14R,17S)-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] (Z)-3-anthracen-9-ylprop-2-enoate
CID 129449483
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-anthracen-9-ylprop-2-enoate
CID 124901211
[(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
[(10R,13R,17R)-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] docosa-2,4,6,8,10-pentaenoate
CID 89253143
[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate
CID 147841236
[(10R,13R,17R)-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] 3-cyanoprop-2-enoate
CID 123745814
[(3R,8S,9S,10R,13R,14S,17R)-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] (2R)-2-phenoxypropanoate
CID 99570345
[(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-phenoxypropanoate
CID 11885700
[(3S,8S,9S,10R,13R,14R,17R)-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] (E)-3-chlorobut-2-enoate
CID 124904568

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13R,17R)-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] 5-phenylpenta-2,4-dienoate?
The IUPAC name of [(3S,10R,13R,17R)-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] 5-phenylpenta-2,4-dienoate (CID 71963837) is [(3S,10R,13R,17R)-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] 5-phenylpenta-2,4-dienoate.
What is the SMILES notation for [(3S,10R,13R,17R)-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] 5-phenylpenta-2,4-dienoate?
The canonical SMILES for [(3S,10R,13R,17R)-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] 5-phenylpenta-2,4-dienoate is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)C=CC=Cc5ccccc5)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(3S,10R,13R,17R)-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] 5-phenylpenta-2,4-dienoate?
The InChIKey is ZQWQUQIGDLYSOC-DMXWFAQUSA-N. The full InChI is InChI=1S/C38H54O2/c1-27(2)12-11-13-28(3)33-20-21-34-32-19-18-30-26-31(22-24-37(30,4)35(32)23-25-38(33,34)5)40-36(39)17-10-9-16-29-14-7-6-8-15-29/h6-10,14-18,27-28,31-35H,11-13,19-26H2,1-5H3/t28-,31+,32?,33-,34?,35?,37+,38-/m1/s1.
What are the key properties of [(3S,10R,13R,17R)-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] 5-phenylpenta-2,4-dienoate?
[(3S,10R,13R,17R)-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] 5-phenylpenta-2,4-dienoate has a molecular weight of 542.85 g/mol, XLogP of 10.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13R,17R)-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] 5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 71963837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).