[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-(2-cyano-3-methylbut-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

C34H47NO8 — CID 86573160

About [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-(2-cyano-3-methylbut-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,10R,12R,13S,14R,17S)-17-acetyl-3-(2-cyano-3-methylbut-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 86573160) has the molecular formula C34H47NO8 and a molecular weight of 597.75 g/mol. Its IUPAC name is [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-(2-cyano-3-methylbut-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,10R,12R,13S,14R,17S)-17-acetyl-3-(2-cyano-3-methylbut-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: 86573160
• Molecular Formula: C34H47NO8
• Molecular Weight: 597.75 g/mol
• Exact Mass: 597.33
• IUPAC Name: [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-(2-cyano-3-methylbut-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: CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)CC1[C@@]3(C)CC[C@H](OC(=O)C(C#N)=C(C)C)CC3=CC[C@]12O
• InChI: InChI=1S/C34H47NO8/c1-19(2)21(5)15-28(37)43-27-17-26-30(7)11-10-24(42-29(38)25(18-35)20(3)4)16-23(30)9-12-33(26,40)34(41)14-13-32(39,22(6)36)31(27,34)8/h9,15,19,24,26-27,39-41H,10-14,16-17H2,1-8H3/b21-15+/t24-,26?,27+,30-,31+,32+,33-,34+/m0/s1
• InChIKey: HREXAAOOOLSYCO-ONJHBIRYSA-N
• XLogP: 4.39
• TPSA: 154.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.75
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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-3-(2-cyano-3-methylbut-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,10R,12R,13S,14R,17S)-17-acetyl-3-(2-cyano-3-methylbut-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 86573160) is [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-(2-cyano-3-methylbut-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,10R,12R,13S,14R,17S)-17-acetyl-3-(2-cyano-3-methylbut-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,10R,12R,13S,14R,17S)-17-acetyl-3-(2-cyano-3-methylbut-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 CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)CC1[C@@]3(C)CC[C@H](OC(=O)C(C#N)=C(C)C)CC3=CC[C@]12O.

What is the InChIKey of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-(2-cyano-3-methylbut-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 HREXAAOOOLSYCO-ONJHBIRYSA-N. The full InChI is InChI=1S/C34H47NO8/c1-19(2)21(5)15-28(37)43-27-17-26-30(7)11-10-24(42-29(38)25(18-35)20(3)4)16-23(30)9-12-33(26,40)34(41)14-13-32(39,22(6)36)31(27,34)8/h9,15,19,24,26-27,39-41H,10-14,16-17H2,1-8H3/b21-15+/t24-,26?,27+,30-,31+,32+,33-,34+/m0/s1.

What are the key properties of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-(2-cyano-3-methylbut-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,10R,12R,13S,14R,17S)-17-acetyl-3-(2-cyano-3-methylbut-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 597.75 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-(2-cyano-3-methylbut-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 86573160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).