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

C30H48O6 — CID 71578273

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

(1S,2R,4aS,6S,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-6,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 71578273) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is (1S,2R,4aS,6S,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-6,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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,6S,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-6,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 71578273
• Molecular Formula: C30H48O6
• Molecular Weight: 504.71 g/mol
• Exact Mass: 504.35
• IUPAC Name: (1S,2R,4aS,6S,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-6,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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)C[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C30H48O6/c1-16-9-12-30(25(35)36)14-22(33)29(6)18(23(30)17(16)2)7-8-21-26(3)13-19(32)24(34)27(4,15-31)20(26)10-11-28(21,29)5/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23+,24+,26+,27+,28-,29+,30+/m1/s1
• InChIKey: FKHKMTWMNHQZLX-QBIMJUGNSA-N
• XLogP: 4.00
• TPSA: 118.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.71
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	5
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 (1S,2R,4aS,6S,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-6,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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,6S,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-6,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 71578273) is (1S,2R,4aS,6S,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-6,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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,6S,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-6,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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,6S,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-6,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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)C[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12.

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

The InChIKey is FKHKMTWMNHQZLX-QBIMJUGNSA-N. The full InChI is InChI=1S/C30H48O6/c1-16-9-12-30(25(35)36)14-22(33)29(6)18(23(30)17(16)2)7-8-21-26(3)13-19(32)24(34)27(4,15-31)20(26)10-11-28(21,29)5/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23+,24+,26+,27+,28-,29+,30+/m1/s1.

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

(1S,2R,4aS,6S,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-6,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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 504.71 g/mol, XLogP of 4.00, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,6S,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-6,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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 71578273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).