[(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

C40H58O4 — CID 177397746

About [(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

[(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 (PubChem CID 177397746) has the molecular formula C40H58O4 and a molecular weight of 602.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 177397746
• Molecular Formula: C40H58O4
• Molecular Weight: 602.90 g/mol
• Exact Mass: 602.43
• IUPAC Name: [(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
• SMILES: CC[C@H](C=C[C@@H](C)[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)C(C)C
• InChI: InChI=1S/C40H58O4/c1-9-29(26(2)3)13-10-27(4)33-16-17-34-32-15-14-30-25-31(20-22-39(30,5)35(32)21-23-40(33,34)6)44-38(41)19-12-28-11-18-36(42-7)37(24-28)43-8/h10-14,18-19,24,26-27,29,31-35H,9,15-17,20-23,25H2,1-8H3/b13-10?,19-12+/t27-,29-,31+,32+,33-,34+,35+,39+,40-/m1/s1
• InChIKey: NYIVMYOANAHCEB-NKXXQSAKSA-N
• XLogP: 10.08
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.90
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC[C@H](C=C[C@@H](C)[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)C(C)C.

What is the InChIKey of [(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?

The InChIKey is NYIVMYOANAHCEB-NKXXQSAKSA-N. The full InChI is InChI=1S/C40H58O4/c1-9-29(26(2)3)13-10-27(4)33-16-17-34-32-15-14-30-25-31(20-22-39(30,5)35(32)21-23-40(33,34)6)44-38(41)19-12-28-11-18-36(42-7)37(24-28)43-8/h10-14,18-19,24,26-27,29,31-35H,9,15-17,20-23,25H2,1-8H3/b13-10?,19-12+/t27-,29-,31+,32+,33-,34+,35+,39+,40-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 602.90 g/mol, XLogP of 10.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 177397746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).