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

C30H48O4 — CID 16745531

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

(2S,4aS,6aR,6bR,8aR,10S,12aS,14bS)-10,13-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (PubChem CID 16745531) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (2S,4aS,6aR,6bR,8aR,10S,12aS,14bS)-10,13-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aS,6aR,6bR,8aR,10S,12aS,14bS)-10,13-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
• PubChem CID: 16745531
• Molecular Formula: C30H48O4
• Molecular Weight: 472.71 g/mol
• Exact Mass: 472.36
• IUPAC Name: (2S,4aS,6aR,6bR,8aR,10S,12aS,14bS)-10,13-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
• SMILES: CC1(C)[C@@H](O)CC[C@]2(C)C3C(O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C30H48O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19-23,31-32H,8-15,17H2,1-7H3,(H,33,34)/t19-,20?,21+,22+,23?,26-,27+,28+,29+,30-/m1/s1
• InChIKey: WTYUUMRZSINYLI-PDXPIQRTSA-N
• XLogP: 6.20
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.71
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4aS,6aR,6bR,8aR,10S,12aS,14bS)-10,13-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (CID 16745531) is (2S,4aS,6aR,6bR,8aR,10S,12aS,14bS)-10,13-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.

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

The canonical SMILES for (2S,4aS,6aR,6bR,8aR,10S,12aS,14bS)-10,13-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is CC1(C)[C@@H](O)CC[C@]2(C)C3C(O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12.

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

The InChIKey is WTYUUMRZSINYLI-PDXPIQRTSA-N. The full InChI is InChI=1S/C30H48O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19-23,31-32H,8-15,17H2,1-7H3,(H,33,34)/t19-,20?,21+,22+,23?,26-,27+,28+,29+,30-/m1/s1.

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

(2S,4aS,6aR,6bR,8aR,10S,12aS,14bS)-10,13-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid has a molecular weight of 472.71 g/mol, XLogP of 6.20, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6bR,8aR,10S,12aS,14bS)-10,13-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is sourced from PubChem (CID 16745531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).