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

C39H52O9 — CID 66573326

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

[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate (PubChem CID 66573326) has the molecular formula C39H52O9 and a molecular weight of 664.84 g/mol. Its IUPAC name is [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-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,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
• PubChem CID: 66573326
• Molecular Formula: C39H52O9
• Molecular Weight: 664.84 g/mol
• Exact Mass: 664.36
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
• SMILES: CCOc1cccc(/C=C/C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@@]3(C)[C@]4(O)CC[C@@]3(O)C(C)=O)C2)c1
• InChI: InChI=1S/C39H52O9/c1-8-46-29-11-9-10-27(21-29)12-13-33(41)47-30-15-16-35(6)28(22-30)14-17-38(44)31(35)23-32(48-34(42)20-25(4)24(2)3)36(7)37(43,26(5)40)18-19-39(36,38)45/h9-14,20-21,24,30-32,43-45H,8,15-19,22-23H2,1-7H3/b13-12+,25-20+/t30-,31+,32+,35-,36+,37+,38-,39+/m0/s1
• InChIKey: QWULEUVDMMEEPQ-HAMXBSBISA-N
• XLogP: 5.65
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.84
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-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,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate (CID 66573326) is [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-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,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-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,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate is CCOc1cccc(/C=C/C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@@]3(C)[C@]4(O)CC[C@@]3(O)C(C)=O)C2)c1.

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

The InChIKey is QWULEUVDMMEEPQ-HAMXBSBISA-N. The full InChI is InChI=1S/C39H52O9/c1-8-46-29-11-9-10-27(21-29)12-13-33(41)47-30-15-16-35(6)28(22-30)14-17-38(44)31(35)23-32(48-34(42)20-25(4)24(2)3)36(7)37(43,26(5)40)18-19-39(36,38)45/h9-14,20-21,24,30-32,43-45H,8,15-19,22-23H2,1-7H3/b13-12+,25-20+/t30-,31+,32+,35-,36+,37+,38-,39+/m0/s1.

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

[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-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 664.84 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-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 66573326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).