(4aS,6aS,6bR,10S,12aR,14bS)-10-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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

C34H52O7 — CID 71680581

About (4aS,6aS,6bR,10S,12aR,14bS)-10-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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

(4aS,6aS,6bR,10S,12aR,14bS)-10-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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 71680581) has the molecular formula C34H52O7 and a molecular weight of 572.78 g/mol. Its IUPAC name is (4aS,6aS,6bR,10S,12aR,14bS)-10-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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: (4aS,6aS,6bR,10S,12aR,14bS)-10-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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: 71680581
• Molecular Formula: C34H52O7
• Molecular Weight: 572.78 g/mol
• Exact Mass: 572.37
• IUPAC Name: (4aS,6aS,6bR,10S,12aR,14bS)-10-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)C[C@H](O)C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C34H52O7/c1-29(2)14-16-34(28(39)40)17-15-32(6)20(21(34)19-29)8-9-24-31(5)12-11-25(41-26(36)18-22(35)27(37)38)30(3,4)23(31)10-13-33(24,32)7/h8,21-25,35H,9-19H2,1-7H3,(H,37,38)(H,39,40)/t21-,22-,23?,24?,25-,31-,32+,33+,34-/m0/s1
• InChIKey: CUIIVXWVQVPPSY-FELVLCDFSA-N
• XLogP: 6.62
• TPSA: 121.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.78
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,6bR,10S,12aR,14bS)-10-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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 (4aS,6aS,6bR,10S,12aR,14bS)-10-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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 71680581) is (4aS,6aS,6bR,10S,12aR,14bS)-10-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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 (4aS,6aS,6bR,10S,12aR,14bS)-10-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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 (4aS,6aS,6bR,10S,12aR,14bS)-10-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)C[C@H](O)C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (4aS,6aS,6bR,10S,12aR,14bS)-10-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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 CUIIVXWVQVPPSY-FELVLCDFSA-N. The full InChI is InChI=1S/C34H52O7/c1-29(2)14-16-34(28(39)40)17-15-32(6)20(21(34)19-29)8-9-24-31(5)12-11-25(41-26(36)18-22(35)27(37)38)30(3,4)23(31)10-13-33(24,32)7/h8,21-25,35H,9-19H2,1-7H3,(H,37,38)(H,39,40)/t21-,22-,23?,24?,25-,31-,32+,33+,34-/m0/s1.

What are the key properties of (4aS,6aS,6bR,10S,12aR,14bS)-10-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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?

(4aS,6aS,6bR,10S,12aR,14bS)-10-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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 572.78 g/mol, XLogP of 6.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aS,6bR,10S,12aR,14bS)-10-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-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 71680581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).