(4aS,6aR,6aS,6bR,12aR,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,11-dioxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-2-carboxylic acid

C30H44O4 — CID 70594225

About (4aS,6aR,6aS,6bR,12aR,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,11-dioxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-2-carboxylic acid

(4aS,6aR,6aS,6bR,12aR,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,11-dioxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-2-carboxylic acid (PubChem CID 70594225) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,12aR,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,11-dioxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aR,6aS,6bR,12aR,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,11-dioxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-2-carboxylic acid
• PubChem CID: 70594225
• Molecular Formula: C30H44O4
• Molecular Weight: 468.68 g/mol
• Exact Mass: 468.32
• IUPAC Name: (4aS,6aR,6aS,6bR,12aR,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,11-dioxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-2-carboxylic acid
• SMILES: CC1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)C(=O)C(C)(C)C5CC[C@]43C)[C@H]2C1
• InChI: InChI=1S/C30H44O4/c1-25(2)21-10-11-30(7)22(28(21,5)17-20(31)23(25)32)9-8-18-19-16-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h8,19,21-22H,9-17H2,1-7H3,(H,33,34)/t19-,21?,22-,26-,27?,28+,29-,30-/m1/s1
• InChIKey: KWXFUNFTSUOFPX-AVLAQQLGSA-N
• XLogP: 6.62
• 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	468.68
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aS,6aR,6aS,6bR,12aR,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,11-dioxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-2-carboxylic acid (CID 70594225) is (4aS,6aR,6aS,6bR,12aR,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,11-dioxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-2-carboxylic acid.

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

The canonical SMILES for (4aS,6aR,6aS,6bR,12aR,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,11-dioxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-2-carboxylic acid is CC1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)C(=O)C(C)(C)C5CC[C@]43C)[C@H]2C1.

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

The InChIKey is KWXFUNFTSUOFPX-AVLAQQLGSA-N. The full InChI is InChI=1S/C30H44O4/c1-25(2)21-10-11-30(7)22(28(21,5)17-20(31)23(25)32)9-8-18-19-16-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h8,19,21-22H,9-17H2,1-7H3,(H,33,34)/t19-,21?,22-,26-,27?,28+,29-,30-/m1/s1.

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

(4aS,6aR,6aS,6bR,12aR,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,11-dioxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-2-carboxylic acid has a molecular weight of 468.68 g/mol, XLogP of 6.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aS,6bR,12aR,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,11-dioxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-2-carboxylic acid is sourced from PubChem (CID 70594225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).