(1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(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-tetradecahydropicene-4a-carboxylic acid

C36H56O11 — CID 162860909

About (1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(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-tetradecahydropicene-4a-carboxylic acid

(1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(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-tetradecahydropicene-4a-carboxylic acid (PubChem CID 162860909) has the molecular formula C36H56O11 and a molecular weight of 664.83 g/mol. Its IUPAC name is (1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(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-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(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-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 162860909
• Molecular Formula: C36H56O11
• Molecular Weight: 664.83 g/mol
• Exact Mass: 664.38
• IUPAC Name: (1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(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-tetradecahydropicene-4a-carboxylic acid
• SMILES: C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5CC[C@]43C)[C@H]2[C@]1(C)O
• InChI: InChI=1S/C36H56O11/c1-18-9-14-36(29(42)43)16-15-32(3)19(27(36)35(18,6)45)7-8-21-31(2)12-11-23(38)34(5,22(31)10-13-33(21,32)4)30(44)47-28-26(41)25(40)24(39)20(17-37)46-28/h7,18,20-28,37-41,45H,8-17H2,1-6H3,(H,42,43)/t18-,20-,21-,22+,23+,24-,25+,26-,27+,28+,31-,32-,33-,34-,35-,36+/m1/s1
• InChIKey: JLPOSHJKEFBORW-WGSSOWDSSA-N
• XLogP: 2.53
• TPSA: 194.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.83
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(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-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(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-tetradecahydropicene-4a-carboxylic acid (CID 162860909) is (1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(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-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for (1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(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-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(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-tetradecahydropicene-4a-carboxylic acid is C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5CC[C@]43C)[C@H]2[C@]1(C)O.

What is the InChIKey of (1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(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-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is JLPOSHJKEFBORW-WGSSOWDSSA-N. The full InChI is InChI=1S/C36H56O11/c1-18-9-14-36(29(42)43)16-15-32(3)19(27(36)35(18,6)45)7-8-21-31(2)12-11-23(38)34(5,22(31)10-13-33(21,32)4)30(44)47-28-26(41)25(40)24(39)20(17-37)46-28/h7,18,20-28,37-41,45H,8-17H2,1-6H3,(H,42,43)/t18-,20-,21-,22+,23+,24-,25+,26-,27+,28+,31-,32-,33-,34-,35-,36+/m1/s1.

What are the key properties of (1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(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-tetradecahydropicene-4a-carboxylic acid?

(1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(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-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 664.83 g/mol, XLogP of 2.53, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(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-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 162860909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).