[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C39H56O4 — CID 10312198

IUPAC[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC[C@@H](/C=C/C(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC=C2C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)CC[C@@]21C)C(C)C
InChIInChI=1S/C39H56O4/c1-8-28(25(2)3)12-9-26(4)31-13-15-34-38(31,6)22-19-35-37(5)21-18-30(24-29(37)17-20-39(34,35)7)43-36(42)16-11-27-10-14-32(40)33(41)23-27/h9-12,14,16-17,23,25-26,28,30-31,34-35,40-41H,8,13,15,18-22,24H2,1-7H3/b12-9+,16-11+/t26?,28-,30-,31+,34+,35+,37-,38+,39-/m0/s1
InChIKeyXWCSILCCEFODCG-JVMQCFDQSA-N
MW588.87 g/mol
LogP9.87
Rot. Bonds8

About [(3S,8S,9S,10R,13R,14R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 10312198) has the molecular formula C39H56O4 and a molecular weight of 588.87 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID10312198
Molecular FormulaC39H56O4
Molecular Weight588.87 g/mol
Exact Mass588.42
IUPAC Name[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC[C@@H](/C=C/C(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC=C2C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)CC[C@@]21C)C(C)C
InChIInChI=1S/C39H56O4/c1-8-28(25(2)3)12-9-26(4)31-13-15-34-38(31,6)22-19-35-37(5)21-18-30(24-29(37)17-20-39(34,35)7)43-36(42)16-11-27-10-14-32(40)33(41)23-27/h9-12,14,16-17,23,25-26,28,30-31,34-35,40-41H,8,13,15,18-22,24H2,1-7H3/b12-9+,16-11+/t26?,28-,30-,31+,34+,35+,37-,38+,39-/m0/s1
InChIKeyXWCSILCCEFODCG-JVMQCFDQSA-N
XLogP9.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.87
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,8S,9S,10R,13R,14R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[17-[(E)-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-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 59271040
[(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
[17-[(E)-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-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate
CID 58289317
[17-(5-ethyl-6-methylheptan-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-dihydroxyphenyl)prop-2-enoate
CID 175620116
(Z)-4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,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]oxy]-4-oxobut-2-enoic acid
CID 5381288
ethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
CID 178009819
[(3S,10R,13R,17R)-17-[(Z,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] acetate
CID 11641056
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-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] acetate
CID 12945161
[17-[(E)-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] acetate
CID 5363284
2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163060700
(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 156818354
[(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-7-hydroperoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10743556

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(3S,8S,9S,10R,13R,14R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 10312198) is [(3S,8S,9S,10R,13R,14R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3S,8S,9S,10R,13R,14R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(3S,8S,9S,10R,13R,14R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CC[C@@H](/C=C/C(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC=C2C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)CC[C@@]21C)C(C)C.
What is the InChIKey of [(3S,8S,9S,10R,13R,14R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is XWCSILCCEFODCG-JVMQCFDQSA-N. The full InChI is InChI=1S/C39H56O4/c1-8-28(25(2)3)12-9-26(4)31-13-15-34-38(31,6)22-19-35-37(5)21-18-30(24-29(37)17-20-39(34,35)7)43-36(42)16-11-27-10-14-32(40)33(41)23-27/h9-12,14,16-17,23,25-26,28,30-31,34-35,40-41H,8,13,15,18-22,24H2,1-7H3/b12-9+,16-11+/t26?,28-,30-,31+,34+,35+,37-,38+,39-/m0/s1.
What are the key properties of [(3S,8S,9S,10R,13R,14R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 588.87 g/mol, XLogP of 9.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13R,14R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 10312198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).