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

C36H56O10 — CID 138113727

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

(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid (PubChem CID 138113727) has the molecular formula C36H56O10 and a molecular weight of 648.83 g/mol. Its IUPAC name is (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
• PubChem CID: 138113727
• Molecular Formula: C36H56O10
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.39
• IUPAC Name: (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
• SMILES: CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1C
• InChI: InChI=1S/C36H56O10/c1-18-9-14-35(30(41)42)15-16-36(31(43)44)20(25(35)19(18)2)7-8-23-33(5)12-11-24(32(3,4)22(33)10-13-34(23,36)6)46-29-28(40)27(39)26(38)21(17-37)45-29/h7,18-19,21-29,37-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)/t18?,19?,21?,22-,23+,24?,25-,26?,27?,28?,29?,33-,34+,35-,36+/m0/s1
• InChIKey: AXNXSFBKZQIMPF-MQYJYBQESA-N
• XLogP: 3.98
• TPSA: 173.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.83
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid (CID 138113727) is (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid.

What is the SMILES notation for (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid?

The canonical SMILES for (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid is CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1C.

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

The InChIKey is AXNXSFBKZQIMPF-MQYJYBQESA-N. The full InChI is InChI=1S/C36H56O10/c1-18-9-14-35(30(41)42)15-16-36(31(43)44)20(25(35)19(18)2)7-8-23-33(5)12-11-24(32(3,4)22(33)10-13-34(23,36)6)46-29-28(40)27(39)26(38)21(17-37)45-29/h7,18-19,21-29,37-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)/t18?,19?,21?,22-,23+,24?,25-,26?,27?,28?,29?,33-,34+,35-,36+/m0/s1.

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

(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid has a molecular weight of 648.83 g/mol, XLogP of 3.98, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid is sourced from PubChem (CID 138113727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).