[(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] 5-bromopyridine-2-carboxylate

C34H44BrNO8 — CID 70683536

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] 5-bromopyridine-2-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] 5-bromopyridine-2-carboxylate (PubChem CID 70683536) has the molecular formula C34H44BrNO8 and a molecular weight of 674.63 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] 5-bromopyridine-2-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] 5-bromopyridine-2-carboxylate
• PubChem CID: 70683536
• Molecular Formula: C34H44BrNO8
• Molecular Weight: 674.63 g/mol
• Exact Mass: 673.23
• 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] 5-bromopyridine-2-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)c4ccc(Br)cn4)CC3=CC[C@]12O
• InChI: InChI=1S/C34H44BrNO8/c1-19(2)20(3)15-28(38)44-27-17-26-30(5)11-10-24(43-29(39)25-8-7-23(35)18-36-25)16-22(30)9-12-33(26,41)34(42)14-13-32(40,21(4)37)31(27,34)6/h7-9,15,18-19,24,26-27,40-42H,10-14,16-17H2,1-6H3/b20-15+/t24-,26+,27+,30-,31+,32+,33-,34+/m0/s1
• InChIKey: NJJLAZGEGGFTFJ-LBJOURASSA-N
• XLogP: 5.01
• TPSA: 143.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.63
LogP ≤ 5	5.01
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] 5-bromopyridine-2-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] 5-bromopyridine-2-carboxylate (CID 70683536) 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] 5-bromopyridine-2-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] 5-bromopyridine-2-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] 5-bromopyridine-2-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)c4ccc(Br)cn4)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] 5-bromopyridine-2-carboxylate?

The InChIKey is NJJLAZGEGGFTFJ-LBJOURASSA-N. The full InChI is InChI=1S/C34H44BrNO8/c1-19(2)20(3)15-28(38)44-27-17-26-30(5)11-10-24(43-29(39)25-8-7-23(35)18-36-25)16-22(30)9-12-33(26,41)34(42)14-13-32(40,21(4)37)31(27,34)6/h7-9,15,18-19,24,26-27,40-42H,10-14,16-17H2,1-6H3/b20-15+/t24-,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] 5-bromopyridine-2-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] 5-bromopyridine-2-carboxylate has a molecular weight of 674.63 g/mol, XLogP of 5.01, 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] 5-bromopyridine-2-carboxylate is sourced from PubChem (CID 70683536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).