(4R,4aS,6aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylbutanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

C35H54O5 — CID 10076355

About (4R,4aS,6aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylbutanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

(4R,4aS,6aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylbutanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 10076355) has the molecular formula C35H54O5 and a molecular weight of 554.81 g/mol. Its IUPAC name is (4R,4aS,6aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylbutanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4R,4aS,6aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylbutanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 10076355
• Molecular Formula: C35H54O5
• Molecular Weight: 554.81 g/mol
• Exact Mass: 554.40
• IUPAC Name: (4R,4aS,6aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylbutanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• SMILES: CCC(C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
• InChI: InChI=1S/C35H54O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h11,21,23-25,27H,10,12-20H2,1-9H3,(H,38,39)/t21?,23-,24?,25?,27+,32-,33+,34+,35-/m0/s1
• InChIKey: KVXZSWTXYDUXID-XHZRLFMLSA-N
• XLogP: 8.01
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.81
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylbutanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of (4R,4aS,6aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylbutanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 10076355) is (4R,4aS,6aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylbutanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for (4R,4aS,6aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylbutanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The canonical SMILES for (4R,4aS,6aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylbutanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is CCC(C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O.

What is the InChIKey of (4R,4aS,6aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylbutanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is KVXZSWTXYDUXID-XHZRLFMLSA-N. The full InChI is InChI=1S/C35H54O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h11,21,23-25,27H,10,12-20H2,1-9H3,(H,38,39)/t21?,23-,24?,25?,27+,32-,33+,34+,35-/m0/s1.

What are the key properties of (4R,4aS,6aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylbutanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

(4R,4aS,6aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylbutanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 554.81 g/mol, XLogP of 8.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,6aS,6bR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylbutanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 10076355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).