[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate

C43H58N2O5 — CID 134154122

About [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate

[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate (PubChem CID 134154122) has the molecular formula C43H58N2O5 and a molecular weight of 682.95 g/mol. Its IUPAC name is [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate
• PubChem CID: 134154122
• Molecular Formula: C43H58N2O5
• Molecular Weight: 682.95 g/mol
• Exact Mass: 682.43
• IUPAC Name: [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)Nc5cnc6ccccc6c5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
• InChI: InChI=1S/C43H58N2O5/c1-25-16-19-43(38(48)45-30-22-29-12-10-11-13-32(29)44-24-30)21-20-41(8)31(36(43)26(25)2)14-15-35-40(7)23-33(49-27(3)46)37(50-28(4)47)39(5,6)34(40)17-18-42(35,41)9/h10-14,22,24-26,33-37H,15-21,23H2,1-9H3,(H,45,48)/t25-,26+,33+,34+,35-,36+,37+,40+,41-,42-,43+/m1/s1
• InChIKey: HCSHYKPPUMKAMK-JMHOWZOASA-N
• XLogP: 9.30
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.95
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate?

The IUPAC name of [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate (CID 134154122) is [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate.

What is the SMILES notation for [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate?

The canonical SMILES for [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate is CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)Nc5cnc6ccccc6c5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate?

The InChIKey is HCSHYKPPUMKAMK-JMHOWZOASA-N. The full InChI is InChI=1S/C43H58N2O5/c1-25-16-19-43(38(48)45-30-22-29-12-10-11-13-32(29)44-24-30)21-20-41(8)31(36(43)26(25)2)14-15-35-40(7)23-33(49-27(3)46)37(50-28(4)47)39(5,6)34(40)17-18-42(35,41)9/h10-14,22,24-26,33-37H,15-21,23H2,1-9H3,(H,45,48)/t25-,26+,33+,34+,35-,36+,37+,40+,41-,42-,43+/m1/s1.

What are the key properties of [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate?

[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate has a molecular weight of 682.95 g/mol, XLogP of 9.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate is sourced from PubChem (CID 134154122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).