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

C35H56O3 — CID 86288838

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

[(3S,6aR,6bS,8aS,11R,12S,14bR)-8a-acetyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] butanoate (PubChem CID 86288838) has the molecular formula C35H56O3 and a molecular weight of 524.83 g/mol. Its IUPAC name is [(3S,6aR,6bS,8aS,11R,12S,14bR)-8a-acetyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] butanoate.

Molecular Properties

• Compound Name: [(3S,6aR,6bS,8aS,11R,12S,14bR)-8a-acetyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] butanoate
• PubChem CID: 86288838
• Molecular Formula: C35H56O3
• Molecular Weight: 524.83 g/mol
• Exact Mass: 524.42
• IUPAC Name: [(3S,6aR,6bS,8aS,11R,12S,14bR)-8a-acetyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] butanoate
• SMILES: CCCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4[C@@H](C)[C@H](C)CC[C@]4(C(C)=O)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C35H56O3/c1-10-11-29(37)38-28-16-17-32(7)26(31(28,5)6)15-18-34(9)27(32)13-12-25-30-23(3)22(2)14-19-35(30,24(4)36)21-20-33(25,34)8/h12,22-23,26-28,30H,10-11,13-21H2,1-9H3/t22-,23+,26?,27?,28+,30?,32+,33-,34-,35-/m1/s1
• InChIKey: UUMGLJTZKRFTRN-HNLYSRMUSA-N
• XLogP: 8.94
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.83
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,6aR,6bS,8aS,11R,12S,14bR)-8a-acetyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] butanoate (CID 86288838) is [(3S,6aR,6bS,8aS,11R,12S,14bR)-8a-acetyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] butanoate.

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

The canonical SMILES for [(3S,6aR,6bS,8aS,11R,12S,14bR)-8a-acetyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] butanoate is CCCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4[C@@H](C)[C@H](C)CC[C@]4(C(C)=O)CC[C@]23C)C1(C)C.

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

The InChIKey is UUMGLJTZKRFTRN-HNLYSRMUSA-N. The full InChI is InChI=1S/C35H56O3/c1-10-11-29(37)38-28-16-17-32(7)26(31(28,5)6)15-18-34(9)27(32)13-12-25-30-23(3)22(2)14-19-35(30,24(4)36)21-20-33(25,34)8/h12,22-23,26-28,30H,10-11,13-21H2,1-9H3/t22-,23+,26?,27?,28+,30?,32+,33-,34-,35-/m1/s1.

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

[(3S,6aR,6bS,8aS,11R,12S,14bR)-8a-acetyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] butanoate has a molecular weight of 524.83 g/mol, XLogP of 8.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6aR,6bS,8aS,11R,12S,14bR)-8a-acetyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] butanoate is sourced from PubChem (CID 86288838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).