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

C30H44O3 — CID 15756427

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

(2S,4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid (PubChem CID 15756427) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
• PubChem CID: 15756427
• Molecular Formula: C30H44O3
• Molecular Weight: 452.68 g/mol
• Exact Mass: 452.33
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
• SMILES: CC1(C)C=CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C30H44O3/c1-25(2)10-8-11-28(5)22(25)9-12-30(7)23(28)21(31)17-19-20-18-27(4,24(32)33)14-13-26(20,3)15-16-29(19,30)6/h8,10,17,20,22-23H,9,11-16,18H2,1-7H3,(H,32,33)/t20-,22+,23-,26-,27+,28+,29-,30-/m1/s1
• InChIKey: PCERXXRBTLLREU-CAUCOEDTSA-N
• XLogP: 7.22
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.68
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid (CID 15756427) is (2S,4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid.

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

The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid is CC1(C)C=CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

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

The InChIKey is PCERXXRBTLLREU-CAUCOEDTSA-N. The full InChI is InChI=1S/C30H44O3/c1-25(2)10-8-11-28(5)22(25)9-12-30(7)23(28)21(31)17-19-20-18-27(4,24(32)33)14-13-26(20,3)15-16-29(19,30)6/h8,10,17,20,22-23H,9,11-16,18H2,1-7H3,(H,32,33)/t20-,22+,23-,26-,27+,28+,29-,30-/m1/s1.

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

(2S,4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid has a molecular weight of 452.68 g/mol, XLogP of 7.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 15756427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).