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

C36H56O6 — CID 145092657

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

(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,14bS)-10-(5-carboxypentanoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 145092657) has the molecular formula C36H56O6 and a molecular weight of 584.84 g/mol. Its IUPAC name is (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,14bS)-10-(5-carboxypentanoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,14bS)-10-(5-carboxypentanoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 145092657
• Molecular Formula: C36H56O6
• Molecular Weight: 584.84 g/mol
• Exact Mass: 584.41
• IUPAC Name: (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,14bS)-10-(5-carboxypentanoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)CCCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C36H56O6/c1-22-14-19-36(31(40)41)21-20-34(6)24(30(36)23(22)2)12-13-26-33(5)17-16-27(42-29(39)11-9-8-10-28(37)38)32(3,4)25(33)15-18-35(26,34)7/h12,22-23,25-27,30H,8-11,13-21H2,1-7H3,(H,37,38)(H,40,41)/t22-,23+,25+,26?,27+,30+,33+,34-,35-,36+/m1/s1
• InChIKey: NLQWTQPUKHAAQZ-BBHKKDNJSA-N
• XLogP: 8.29
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.84
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,14bS)-10-(5-carboxypentanoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 145092657) is (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,14bS)-10-(5-carboxypentanoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

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

The canonical SMILES for (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,14bS)-10-(5-carboxypentanoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)CCCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.

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

The InChIKey is NLQWTQPUKHAAQZ-BBHKKDNJSA-N. The full InChI is InChI=1S/C36H56O6/c1-22-14-19-36(31(40)41)21-20-34(6)24(30(36)23(22)2)12-13-26-33(5)17-16-27(42-29(39)11-9-8-10-28(37)38)32(3,4)25(33)15-18-35(26,34)7/h12,22-23,25-27,30H,8-11,13-21H2,1-7H3,(H,37,38)(H,40,41)/t22-,23+,25+,26?,27+,30+,33+,34-,35-,36+/m1/s1.

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

(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,14bS)-10-(5-carboxypentanoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 584.84 g/mol, XLogP of 8.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,14bS)-10-(5-carboxypentanoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 145092657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).