2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid

C38H50O6 — CID 89202986

About 2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid

2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid (PubChem CID 89202986) has the molecular formula C38H50O6 and a molecular weight of 602.81 g/mol. Its IUPAC name is 2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid
• PubChem CID: 89202986
• Molecular Formula: C38H50O6
• Molecular Weight: 602.81 g/mol
• Exact Mass: 602.36
• IUPAC Name: 2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid
• SMILES: CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C=O)CC[C@]5(C)CCC43C)[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C38H50O6/c1-33(2)28-12-15-38(7)30(36(28,5)14-13-29(33)44-32(43)24-11-9-8-10-23(24)31(41)42)27(40)20-25-26-21-34(3,22-39)16-17-35(26,4)18-19-37(25,38)6/h8-11,20,22,26,28-30H,12-19,21H2,1-7H3,(H,41,42)/t26-,28?,29-,30?,34-,35+,36-,37?,38+/m0/s1
• InChIKey: ZWSXCKOXLDACQV-XCKAFRDSSA-N
• XLogP: 8.09
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.81
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid?

The IUPAC name of 2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid (CID 89202986) is 2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid.

What is the SMILES notation for 2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid?

The canonical SMILES for 2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid is CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C=O)CC[C@]5(C)CCC43C)[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1C(=O)O.

What is the InChIKey of 2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid?

The InChIKey is ZWSXCKOXLDACQV-XCKAFRDSSA-N. The full InChI is InChI=1S/C38H50O6/c1-33(2)28-12-15-38(7)30(36(28,5)14-13-29(33)44-32(43)24-11-9-8-10-23(24)31(41)42)27(40)20-25-26-21-34(3,22-39)16-17-35(26,4)18-19-37(25,38)6/h8-11,20,22,26,28-30H,12-19,21H2,1-7H3,(H,41,42)/t26-,28?,29-,30?,34-,35+,36-,37?,38+/m0/s1.

What are the key properties of 2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid?

2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid has a molecular weight of 602.81 g/mol, XLogP of 8.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,6aR,8aS,11S,12aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid is sourced from PubChem (CID 89202986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).