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

C30H46O5 — CID 5315884

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

(4aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid (PubChem CID 5315884) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (4aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid.

Molecular Properties

• Compound Name: (4aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid
• PubChem CID: 5315884
• Molecular Formula: C30H46O5
• Molecular Weight: 486.69 g/mol
• Exact Mass: 486.33
• IUPAC Name: (4aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)CCC3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C30H46O5/c1-25(2)13-14-29(23(32)33)15-16-30(24(34)35)18(19(29)17-25)7-8-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,30)6/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20?,21?,22-,27-,28+,29-,30?/m0/s1
• InChIKey: NGAUATZUWHZXEK-DSZXAOHFSA-N
• XLogP: 6.30
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.69
LogP ≤ 5	6.30
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 (4aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid?

The IUPAC name of (4aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid (CID 5315884) is (4aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid.

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

The canonical SMILES for (4aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid is CC1(C)CC[C@]2(C(=O)O)CCC3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2C1.

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

The InChIKey is NGAUATZUWHZXEK-DSZXAOHFSA-N. The full InChI is InChI=1S/C30H46O5/c1-25(2)13-14-29(23(32)33)15-16-30(24(34)35)18(19(29)17-25)7-8-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,30)6/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20?,21?,22-,27-,28+,29-,30?/m0/s1.

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

(4aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid has a molecular weight of 486.69 g/mol, XLogP of 6.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid is sourced from PubChem (CID 5315884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).