3-[(3R,5S,8R,9S,10R,13R,14R,17R)-10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C33H45NO7 — CID 99569973

About 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[(3R,5S,8R,9S,10R,13R,14R,17R)-10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 99569973) has the molecular formula C33H45NO7 and a molecular weight of 567.72 g/mol. Its IUPAC name is 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 99569973
• Molecular Formula: C33H45NO7
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.32
• IUPAC Name: 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: COc1ccc(CC/N=C/[C@]23CC[C@@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc1OC
• InChI: InChI=1S/C33H45NO7/c1-30-11-7-25-26(33(30,38)14-9-24(30)22-17-29(36)41-19-22)8-13-32(37)18-23(35)6-12-31(25,32)20-34-15-10-21-4-5-27(39-2)28(16-21)40-3/h4-5,16-17,20,23-26,35,37-38H,6-15,18-19H2,1-3H3/b34-20+/t23-,24-,25+,26-,30-,31+,32+,33-/m1/s1
• InChIKey: DUKDVBVPSCXKKO-SZFCKAKTSA-N
• XLogP: 4.03
• TPSA: 117.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 99569973) is 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

What is the SMILES notation for 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The canonical SMILES for 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is COc1ccc(CC/N=C/[C@]23CC[C@@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc1OC.

What is the InChIKey of 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The InChIKey is DUKDVBVPSCXKKO-SZFCKAKTSA-N. The full InChI is InChI=1S/C33H45NO7/c1-30-11-7-25-26(33(30,38)14-9-24(30)22-17-29(36)41-19-22)8-13-32(37)18-23(35)6-12-31(25,32)20-34-15-10-21-4-5-27(39-2)28(16-21)40-3/h4-5,16-17,20,23-26,35,37-38H,6-15,18-19H2,1-3H3/b34-20+/t23-,24-,25+,26-,30-,31+,32+,33-/m1/s1.

What are the key properties of 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

3-[(3R,5S,8R,9S,10R,13R,14R,17R)-10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 567.72 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 99569973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).