(2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid

C29H44O3 — CID 142321883

About (2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid

(2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid (PubChem CID 142321883) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is (2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid
• PubChem CID: 142321883
• Molecular Formula: C29H44O3
• Molecular Weight: 440.67 g/mol
• Exact Mass: 440.33
• IUPAC Name: (2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid
• SMILES: C[C@H]1CC[C@@]2(C)C(CC[C@@]3(C)C4CC[C@@]5(C)CC[C@H](C(=O)O)CC5C4=CC(=O)C32)C1(C)C
• InChI: InChI=1S/C29H44O3/c1-17-7-13-29(6)23(26(17,2)3)10-14-28(5)20-9-12-27(4)11-8-18(25(31)32)15-21(27)19(20)16-22(30)24(28)29/h16-18,20-21,23-24H,7-15H2,1-6H3,(H,31,32)/t17-,18-,20?,21?,23?,24?,27+,28-,29-/m0/s1
• InChIKey: PRRWHVJTZTUQPZ-OQSZSEETSA-N
• XLogP: 6.91
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.67
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid?

The IUPAC name of (2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid (CID 142321883) is (2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid.

What is the SMILES notation for (2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid?

The canonical SMILES for (2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid is C[C@H]1CC[C@@]2(C)C(CC[C@@]3(C)C4CC[C@@]5(C)CC[C@H](C(=O)O)CC5C4=CC(=O)C32)C1(C)C.

What is the InChIKey of (2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid?

The InChIKey is PRRWHVJTZTUQPZ-OQSZSEETSA-N. The full InChI is InChI=1S/C29H44O3/c1-17-7-13-29(6)23(26(17,2)3)10-14-28(5)20-9-12-27(4)11-8-18(25(31)32)15-21(27)19(20)16-22(30)24(28)29/h16-18,20-21,23-24H,7-15H2,1-6H3,(H,31,32)/t17-,18-,20?,21?,23?,24?,27+,28-,29-/m0/s1.

What are the key properties of (2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid?

(2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid has a molecular weight of 440.67 g/mol, XLogP of 6.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 142321883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).