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

C34H50O11 — CID 86573193

About [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3,17-bis[(2-methoxyacetyl)oxy]-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,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3,17-bis[(2-methoxyacetyl)oxy]-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 86573193) has the molecular formula C34H50O11 and a molecular weight of 634.76 g/mol. Its IUPAC name is [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3,17-bis[(2-methoxyacetyl)oxy]-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,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3,17-bis[(2-methoxyacetyl)oxy]-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: 86573193
• Molecular Formula: C34H50O11
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.34
• IUPAC Name: [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3,17-bis[(2-methoxyacetyl)oxy]-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: COCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@]3(O)C2C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@@]2(C)[C@]3(O)CC[C@@]2(OC(=O)COC)C(C)=O)C1
• InChI: InChI=1S/C34H50O11/c1-20(2)21(3)15-27(36)44-26-17-25-30(5)11-10-24(43-28(37)18-41-7)16-23(30)9-12-32(25,39)34(40)14-13-33(22(4)35,31(26,34)6)45-29(38)19-42-8/h9,15,20,24-26,39-40H,10-14,16-19H2,1-8H3/b21-15+/t24-,25?,26+,30-,31+,32-,33+,34+/m0/s1
• InChIKey: MEFWKOYYEJJFCG-NEFLOXCESA-N
• XLogP: 3.38
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-dihydroxy-3,17-bis[(2-methoxyacetyl)oxy]-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,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3,17-bis[(2-methoxyacetyl)oxy]-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 86573193) is [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3,17-bis[(2-methoxyacetyl)oxy]-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,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3,17-bis[(2-methoxyacetyl)oxy]-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,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3,17-bis[(2-methoxyacetyl)oxy]-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 COCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@]3(O)C2C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@@]2(C)[C@]3(O)CC[C@@]2(OC(=O)COC)C(C)=O)C1.

What is the InChIKey of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3,17-bis[(2-methoxyacetyl)oxy]-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 MEFWKOYYEJJFCG-NEFLOXCESA-N. The full InChI is InChI=1S/C34H50O11/c1-20(2)21(3)15-27(36)44-26-17-25-30(5)11-10-24(43-28(37)18-41-7)16-23(30)9-12-32(25,39)34(40)14-13-33(22(4)35,31(26,34)6)45-29(38)19-42-8/h9,15,20,24-26,39-40H,10-14,16-19H2,1-8H3/b21-15+/t24-,25?,26+,30-,31+,32-,33+,34+/m0/s1.

What are the key properties of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3,17-bis[(2-methoxyacetyl)oxy]-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,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3,17-bis[(2-methoxyacetyl)oxy]-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 634.76 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 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-dihydroxy-3,17-bis[(2-methoxyacetyl)oxy]-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 86573193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).