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

C30H42O4 — CID 69177467

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

(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-8,10-dioxo-2,3,4,5,6,6a,7,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid (PubChem CID 69177467) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-8,10-dioxo-2,3,4,5,6,6a,7,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-8,10-dioxo-2,3,4,5,6,6a,7,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 69177467
• Molecular Formula: C30H42O4
• Molecular Weight: 466.66 g/mol
• Exact Mass: 466.31
• IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-8,10-dioxo-2,3,4,5,6,6a,7,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5C(=O)C[C@]43C)[C@H]12
• InChI: InChI=1S/C30H42O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-21-27(5)12-11-22(32)26(3,4)24(27)20(31)16-29(21,28)7/h8,11-12,17-18,21,23-24H,9-10,13-16H2,1-7H3,(H,33,34)/t17-,18+,21-,23+,24+,27-,28-,29-,30+/m1/s1
• InChIKey: QSVIBJOEXISIMF-QAMQDBAXSA-N
• XLogP: 6.25
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.66
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
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 (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-8,10-dioxo-2,3,4,5,6,6a,7,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-8,10-dioxo-2,3,4,5,6,6a,7,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid (CID 69177467) is (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-8,10-dioxo-2,3,4,5,6,6a,7,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid.

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

The canonical SMILES for (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-8,10-dioxo-2,3,4,5,6,6a,7,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid is C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5C(=O)C[C@]43C)[C@H]12.

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

The InChIKey is QSVIBJOEXISIMF-QAMQDBAXSA-N. The full InChI is InChI=1S/C30H42O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-21-27(5)12-11-22(32)26(3,4)24(27)20(31)16-29(21,28)7/h8,11-12,17-18,21,23-24H,9-10,13-16H2,1-7H3,(H,33,34)/t17-,18+,21-,23+,24+,27-,28-,29-,30+/m1/s1.

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

(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-8,10-dioxo-2,3,4,5,6,6a,7,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid has a molecular weight of 466.66 g/mol, XLogP of 6.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-8,10-dioxo-2,3,4,5,6,6a,7,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 69177467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).