[(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C38H56O4 — CID 124898646

IUPAC[(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)/C=C/c5ccc(OC)c(OC)c5)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C38H56O4/c1-6-7-8-9-10-11-12-28-16-18-32-31-17-15-29-26-30(21-23-38(29,3)33(31)22-24-37(28,32)2)42-36(39)20-14-27-13-19-34(40-4)35(25-27)41-5/h13-15,19-20,25,28,30-33H,6-12,16-18,21-24,26H2,1-5H3/b20-14+/t28-,30+,31+,32-,33-,37-,38+/m1/s1
InChIKeyGOSYUKPWUIGIFO-ZCRYTOSTSA-N
MW576.86 g/mol
LogP9.96
Rot. Bonds12

About [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 124898646) has the molecular formula C38H56O4 and a molecular weight of 576.86 g/mol. Its IUPAC name is [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID124898646
Molecular FormulaC38H56O4
Molecular Weight576.86 g/mol
Exact Mass576.42
IUPAC Name[(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)/C=C/c5ccc(OC)c(OC)c5)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C38H56O4/c1-6-7-8-9-10-11-12-28-16-18-32-31-17-15-29-26-30(21-23-38(29,3)33(31)22-24-37(28,32)2)42-36(39)20-14-27-13-19-34(40-4)35(25-27)41-5/h13-15,19-20,25,28,30-33H,6-12,16-18,21-24,26H2,1-5H3/b20-14+/t28-,30+,31+,32-,33-,37-,38+/m1/s1
InChIKeyGOSYUKPWUIGIFO-ZCRYTOSTSA-N
XLogP9.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.86
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

(10,13-dimethyl-17-octyl-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 3276185
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 177397746
[(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbut-2-enoate
CID 171154011
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-2-methylbut-2-enoate
CID 126418247
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 163069778
[(3S,8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3-nitrofuran-2-yl)prop-2-enoate
CID 129448187
[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate
CID 124905867
(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) tridecanoate
CID 3413887
[(3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-chloro-2-methylbut-2-enoate
CID 129440458
[(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] phenyl carbonate
CID 162873801
[(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2-methylphenyl) carbonate
CID 162941470
(3,4-dibromophenyl) [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 124902894

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 124898646) is [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)/C=C/c5ccc(OC)c(OC)c5)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is GOSYUKPWUIGIFO-ZCRYTOSTSA-N. The full InChI is InChI=1S/C38H56O4/c1-6-7-8-9-10-11-12-28-16-18-32-31-17-15-29-26-30(21-23-38(29,3)33(31)22-24-37(28,32)2)42-36(39)20-14-27-13-19-34(40-4)35(25-27)41-5/h13-15,19-20,25,28,30-33H,6-12,16-18,21-24,26H2,1-5H3/b20-14+/t28-,30+,31+,32-,33-,37-,38+/m1/s1.
What are the key properties of [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 576.86 g/mol, XLogP of 9.96, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 124898646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).