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

C42H64O10 — CID 101015574

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

(4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-bis(5-carboxypentanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 101015574) has the molecular formula C42H64O10 and a molecular weight of 728.96 g/mol. Its IUPAC name is (4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-bis(5-carboxypentanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-bis(5-carboxypentanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 101015574
• Molecular Formula: C42H64O10
• Molecular Weight: 728.96 g/mol
• Exact Mass: 728.45
• IUPAC Name: (4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-bis(5-carboxypentanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)C[C@@H](OC(=O)CCCCC(=O)O)[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C42H64O10/c1-37(2)24-27-26-16-17-29-39(5)20-19-30(51-34(47)14-10-8-12-32(43)44)38(3,4)28(39)18-21-41(29,7)40(26,6)22-23-42(27,36(49)50)31(25-37)52-35(48)15-11-9-13-33(45)46/h16,27-31H,8-15,17-25H2,1-7H3,(H,43,44)(H,45,46)(H,49,50)/t27-,28-,29+,30-,31+,39-,40+,41+,42-/m0/s1
• InChIKey: ZGFLQUKUQGDGTD-JXXXBRKSSA-N
• XLogP: 8.60
• TPSA: 164.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.96
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-bis(5-carboxypentanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 101015574) is (4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-bis(5-carboxypentanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

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

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

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

The InChIKey is ZGFLQUKUQGDGTD-JXXXBRKSSA-N. The full InChI is InChI=1S/C42H64O10/c1-37(2)24-27-26-16-17-29-39(5)20-19-30(51-34(47)14-10-8-12-32(43)44)38(3,4)28(39)18-21-41(29,7)40(26,6)22-23-42(27,36(49)50)31(25-37)52-35(48)15-11-9-13-33(45)46/h16,27-31H,8-15,17-25H2,1-7H3,(H,43,44)(H,45,46)(H,49,50)/t27-,28-,29+,30-,31+,39-,40+,41+,42-/m0/s1.

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

(4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-bis(5-carboxypentanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 728.96 g/mol, XLogP of 8.60, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-bis(5-carboxypentanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 101015574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).