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

C36H56O10 — CID 102469834

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

(1S,2R,4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 102469834) has the molecular formula C36H56O10 and a molecular weight of 648.83 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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,6aR,6aR,6bR,8aR,12aR,14bS)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 102469834
• Molecular Formula: C36H56O10
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.39
• IUPAC Name: (1S,2R,4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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)CC[C@]3(C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=CC[C@@H]4[C@@]5(C)CCC(O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C36H56O10/c1-18-9-14-35(30(42)43)15-16-36(31(44)46-29-28(41)27(40)26(39)21(17-37)45-29)20(25(35)19(18)2)7-8-23-33(5)12-11-24(38)32(3,4)22(33)10-13-34(23,36)6/h7,18-19,21-29,37-41H,8-17H2,1-6H3,(H,42,43)/t18-,19+,21-,22+,23-,24?,25+,26-,27+,28-,29+,33+,34-,35+,36-/m1/s1
• InChIKey: AXUIMUKZDQBKRQ-GXUCBPOHSA-N
• XLogP: 3.41
• TPSA: 173.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.83
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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,6aR,6aR,6bR,8aR,12aR,14bS)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 102469834) is (1S,2R,4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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,6aR,6aR,6bR,8aR,12aR,14bS)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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,6aR,6aR,6bR,8aR,12aR,14bS)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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)CC[C@]3(C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=CC[C@@H]4[C@@]5(C)CCC(O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.

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

The InChIKey is AXUIMUKZDQBKRQ-GXUCBPOHSA-N. The full InChI is InChI=1S/C36H56O10/c1-18-9-14-35(30(42)43)15-16-36(31(44)46-29-28(41)27(40)26(39)21(17-37)45-29)20(25(35)19(18)2)7-8-23-33(5)12-11-24(38)32(3,4)22(33)10-13-34(23,36)6/h7,18-19,21-29,37-41H,8-17H2,1-6H3,(H,42,43)/t18-,19+,21-,22+,23-,24?,25+,26-,27+,28-,29+,33+,34-,35+,36-/m1/s1.

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

(1S,2R,4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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 648.83 g/mol, XLogP of 3.41, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,6aR,6aR,6bR,8aR,12aR,14bS)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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 102469834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).