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

C31H44O5 — CID 70531868

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

(4aS,6aR,6aS,6bR,8aR,12aS,14bR)-11-(hydroxymethylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid (PubChem CID 70531868) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,12aS,14bR)-11-(hydroxymethylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aR,6aS,6bR,8aR,12aS,14bR)-11-(hydroxymethylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
• PubChem CID: 70531868
• Molecular Formula: C31H44O5
• Molecular Weight: 496.69 g/mol
• Exact Mass: 496.32
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,12aS,14bR)-11-(hydroxymethylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
• SMILES: CC1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC(=CO)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C31H44O5/c1-26(2)22-8-9-31(7)23(29(22,5)15-18(17-32)24(26)34)21(33)14-19-20-16-28(4,25(35)36)11-10-27(20,3)12-13-30(19,31)6/h14,17,20,22-23,32H,8-13,15-16H2,1-7H3,(H,35,36)/t20-,22-,23+,27+,28?,29-,30+,31+/m0/s1
• InChIKey: VRKTUWHBMZELGE-PGYQNPCUSA-N
• XLogP: 6.67
• TPSA: 91.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.69
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aS,6aR,6aS,6bR,8aR,12aS,14bR)-11-(hydroxymethylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid (CID 70531868) is (4aS,6aR,6aS,6bR,8aR,12aS,14bR)-11-(hydroxymethylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid.

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

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

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

The InChIKey is VRKTUWHBMZELGE-PGYQNPCUSA-N. The full InChI is InChI=1S/C31H44O5/c1-26(2)22-8-9-31(7)23(29(22,5)15-18(17-32)24(26)34)21(33)14-19-20-16-28(4,25(35)36)11-10-27(20,3)12-13-30(19,31)6/h14,17,20,22-23,32H,8-13,15-16H2,1-7H3,(H,35,36)/t20-,22-,23+,27+,28?,29-,30+,31+/m0/s1.

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

(4aS,6aR,6aS,6bR,8aR,12aS,14bR)-11-(hydroxymethylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid has a molecular weight of 496.69 g/mol, XLogP of 6.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aS,6bR,8aR,12aS,14bR)-11-(hydroxymethylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 70531868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).