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

C34H45NO8 — CID 70694012

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

[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate (PubChem CID 70694012) has the molecular formula C34H45NO8 and a molecular weight of 595.73 g/mol. Its IUPAC name is [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
• PubChem CID: 70694012
• Molecular Formula: C34H45NO8
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.31
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
• SMILES: CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4cccnc4)CC3=CC[C@]12O
• InChI: InChI=1S/C34H45NO8/c1-20(2)21(3)16-28(37)43-27-18-26-30(5)11-10-25(42-29(38)23-8-7-15-35-19-23)17-24(30)9-12-33(26,40)34(41)14-13-32(39,22(4)36)31(27,34)6/h7-9,15-16,19-20,25-27,39-41H,10-14,17-18H2,1-6H3/b21-16+/t25-,26+,27+,30-,31+,32+,33-,34+/m0/s1
• InChIKey: JZFDOHKOKDLBLI-SVXSQCLSSA-N
• XLogP: 4.24
• TPSA: 143.25 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	595.73
LogP ≤ 5	4.24
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-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate?

The IUPAC name of [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate (CID 70694012) is [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate.

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

The canonical SMILES for [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate is CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4cccnc4)CC3=CC[C@]12O.

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

The InChIKey is JZFDOHKOKDLBLI-SVXSQCLSSA-N. The full InChI is InChI=1S/C34H45NO8/c1-20(2)21(3)16-28(37)43-27-18-26-30(5)11-10-25(42-29(38)23-8-7-15-35-19-23)17-24(30)9-12-33(26,40)34(41)14-13-32(39,22(4)36)31(27,34)6/h7-9,15-16,19-20,25-27,39-41H,10-14,17-18H2,1-6H3/b21-16+/t25-,26+,27+,30-,31+,32+,33-,34+/m0/s1.

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

[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate has a molecular weight of 595.73 g/mol, XLogP of 4.24, 6 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-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate is sourced from PubChem (CID 70694012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).