[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

C41H60O4 — CID 58289317

About [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

[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 (PubChem CID 58289317) has the molecular formula C41H60O4 and a molecular weight of 616.93 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 58289317
• Molecular Formula: C41H60O4
• Molecular Weight: 616.93 g/mol
• Exact Mass: 616.45
• IUPAC Name: [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
• SMILES: CCOc1ccc(/C=C/C(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)/C=C/C(CC)C(C)C)CCC43)C2)cc1CO
• InChI: InChI=1S/C41H60O4/c1-8-30(27(3)4)13-10-28(5)35-16-17-36-34-15-14-32-25-33(20-22-40(32,6)37(34)21-23-41(35,36)7)45-39(43)19-12-29-11-18-38(44-9-2)31(24-29)26-42/h10-14,18-19,24,27-28,30,33-37,42H,8-9,15-17,20-23,25-26H2,1-7H3/b13-10+,19-12+
• InChIKey: MVEJPWFEIGNJCW-STHKOIKCSA-N
• XLogP: 9.96
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.93
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	1
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 [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CCOc1ccc(/C=C/C(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)/C=C/C(CC)C(C)C)CCC43)C2)cc1CO.

What is the InChIKey of [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?

The InChIKey is MVEJPWFEIGNJCW-STHKOIKCSA-N. The full InChI is InChI=1S/C41H60O4/c1-8-30(27(3)4)13-10-28(5)35-16-17-36-34-15-14-32-25-33(20-22-40(32,6)37(34)21-23-41(35,36)7)45-39(43)19-12-29-11-18-38(44-9-2)31(24-29)26-42/h10-14,18-19,24,27-28,30,33-37,42H,8-9,15-17,20-23,25-26H2,1-7H3/b13-10+,19-12+.

What are the key properties of [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?

[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 has a molecular weight of 616.93 g/mol, XLogP of 9.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 58289317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).