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

C30H46O6 — CID 71524142

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

(1S,2R,4aS,6S,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-6,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-oxo-1,2,3,4,5,6,6a,7,8,8a,10,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 71524142) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is (1S,2R,4aS,6S,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-6,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-oxo-1,2,3,4,5,6,6a,7,8,8a,10,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,4aS,6S,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-6,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-oxo-1,2,3,4,5,6,6a,7,8,8a,10,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 71524142
• Molecular Formula: C30H46O6
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.33
• IUPAC Name: (1S,2R,4aS,6S,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-6,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-oxo-1,2,3,4,5,6,6a,7,8,8a,10,12,13,14b-tetradecahydropicene-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)CC(=O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C30H46O6/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/h7,16-17,20-24,31,33-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,20-,21-,22+,23+,24+,26+,27+,28-,29+,30+/m1/s1
• InChIKey: KWLZVNSDJQBEJI-LANIAIPSSA-N
• XLogP: 4.21
• TPSA: 115.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
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,12aR,14bS)-6,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-oxo-1,2,3,4,5,6,6a,7,8,8a,10,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (1S,2R,4aS,6S,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-6,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-oxo-1,2,3,4,5,6,6a,7,8,8a,10,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 71524142) is (1S,2R,4aS,6S,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-6,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-oxo-1,2,3,4,5,6,6a,7,8,8a,10,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

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

The canonical SMILES for (1S,2R,4aS,6S,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-6,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-oxo-1,2,3,4,5,6,6a,7,8,8a,10,12,13,14b-tetradecahydropicene-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)CC(=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,12aR,14bS)-6,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-oxo-1,2,3,4,5,6,6a,7,8,8a,10,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is KWLZVNSDJQBEJI-LANIAIPSSA-N. The full InChI is InChI=1S/C30H46O6/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/h7,16-17,20-24,31,33-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,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,12aR,14bS)-6,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-oxo-1,2,3,4,5,6,6a,7,8,8a,10,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

(1S,2R,4aS,6S,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-6,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-oxo-1,2,3,4,5,6,6a,7,8,8a,10,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 502.69 g/mol, XLogP of 4.21, 2 rotatable bonds, 4 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,12aR,14bS)-6,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-oxo-1,2,3,4,5,6,6a,7,8,8a,10,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 71524142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).