[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

C40H54O11 — CID 71477350

About [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate (PubChem CID 71477350) has the molecular formula C40H54O11 and a molecular weight of 710.86 g/mol. Its IUPAC name is [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate.

Molecular Properties

• Compound Name: [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
• PubChem CID: 71477350
• Molecular Formula: C40H54O11
• Molecular Weight: 710.86 g/mol
• Exact Mass: 710.37
• IUPAC Name: [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
• SMILES: COc1cc(/C=C/C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)C3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@@]3(C)[C@]4(O)CC[C@@]3(O)C(C)=O)C2)cc(OC)c1OC
• InChI: InChI=1S/C40H54O11/c1-23(2)24(3)18-34(43)51-32-22-31-36(5)14-13-28(50-33(42)11-10-26-19-29(47-7)35(49-9)30(20-26)48-8)21-27(36)12-15-39(31,45)40(46)17-16-38(44,25(4)41)37(32,40)6/h10-12,18-20,23,28,31-32,44-46H,13-17,21-22H2,1-9H3/b11-10+,24-18+/t28-,31?,32+,36-,37+,38+,39-,40+/m0/s1
• InChIKey: MKAODSQHLCPEAT-ZEZCTCFASA-N
• XLogP: 5.27
• TPSA: 158.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.86
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?

The IUPAC name of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate (CID 71477350) is [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate.

What is the SMILES notation for [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?

The canonical SMILES for [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate is COc1cc(/C=C/C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)C3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@@]3(C)[C@]4(O)CC[C@@]3(O)C(C)=O)C2)cc(OC)c1OC.

What is the InChIKey of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?

The InChIKey is MKAODSQHLCPEAT-ZEZCTCFASA-N. The full InChI is InChI=1S/C40H54O11/c1-23(2)24(3)18-34(43)51-32-22-31-36(5)14-13-28(50-33(42)11-10-26-19-29(47-7)35(49-9)30(20-26)48-8)21-27(36)12-15-39(31,45)40(46)17-16-38(44,25(4)41)37(32,40)6/h10-12,18-20,23,28,31-32,44-46H,13-17,21-22H2,1-9H3/b11-10+,24-18+/t28-,31?,32+,36-,37+,38+,39-,40+/m0/s1.

What are the key properties of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?

[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate has a molecular weight of 710.86 g/mol, XLogP of 5.27, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate is sourced from PubChem (CID 71477350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).