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

C30H46O3 — CID 177494488

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

(4aR,6aR,6aR,6bR,8aR,12aR)-2,2,4a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14-dodecahydro-1H-picene-6a-carboxylic acid (PubChem CID 177494488) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (4aR,6aR,6aR,6bR,8aR,12aR)-2,2,4a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14-dodecahydro-1H-picene-6a-carboxylic acid.

Molecular Properties

• Compound Name: (4aR,6aR,6aR,6bR,8aR,12aR)-2,2,4a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14-dodecahydro-1H-picene-6a-carboxylic acid
• PubChem CID: 177494488
• Molecular Formula: C30H46O3
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34
• IUPAC Name: (4aR,6aR,6aR,6bR,8aR,12aR)-2,2,4a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14-dodecahydro-1H-picene-6a-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C)CC[C@]3(C(=O)O)C(=C2C1)CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@]13C
• InChI: InChI=1S/C30H46O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h21-22H,8-18H2,1-7H3,(H,32,33)/t21-,22+,27+,28-,29+,30+/m0/s1
• InChIKey: RUFATYUXSPKCOC-KWSLMVSGSA-N
• XLogP: 7.59
• 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	454.70
LogP ≤ 5	7.59
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 (4aR,6aR,6aR,6bR,8aR,12aR)-2,2,4a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14-dodecahydro-1H-picene-6a-carboxylic acid?

The IUPAC name of (4aR,6aR,6aR,6bR,8aR,12aR)-2,2,4a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14-dodecahydro-1H-picene-6a-carboxylic acid (CID 177494488) is (4aR,6aR,6aR,6bR,8aR,12aR)-2,2,4a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14-dodecahydro-1H-picene-6a-carboxylic acid.

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

The canonical SMILES for (4aR,6aR,6aR,6bR,8aR,12aR)-2,2,4a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14-dodecahydro-1H-picene-6a-carboxylic acid is CC1(C)CC[C@]2(C)CC[C@]3(C(=O)O)C(=C2C1)CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@]13C.

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

The InChIKey is RUFATYUXSPKCOC-KWSLMVSGSA-N. The full InChI is InChI=1S/C30H46O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h21-22H,8-18H2,1-7H3,(H,32,33)/t21-,22+,27+,28-,29+,30+/m0/s1.

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

(4aR,6aR,6aR,6bR,8aR,12aR)-2,2,4a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14-dodecahydro-1H-picene-6a-carboxylic acid has a molecular weight of 454.70 g/mol, XLogP of 7.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6aR,6bR,8aR,12aR)-2,2,4a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14-dodecahydro-1H-picene-6a-carboxylic acid is sourced from PubChem (CID 177494488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).