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

C36H56O10 — CID 162953102

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

(2S,4aS,6aR,6bR,7S,8aR,10S,12aS,14bR)-7-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 162953102) has the molecular formula C36H56O10 and a molecular weight of 648.83 g/mol. Its IUPAC name is (2S,4aS,6aR,6bR,7S,8aR,10S,12aS,14bR)-7-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aS,6aR,6bR,7S,8aR,10S,12aS,14bR)-7-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• PubChem CID: 162953102
• Molecular Formula: C36H56O10
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.39
• IUPAC Name: (2S,4aS,6aR,6bR,7S,8aR,10S,12aS,14bR)-7-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• SMILES: CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)C3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C36H56O10/c1-31(2)22-15-23(39)36(7)28(34(22,5)9-8-24(31)46-29-27(42)26(41)25(40)21(17-37)45-29)20(38)14-18-19-16-33(4,30(43)44)11-10-32(19,3)12-13-35(18,36)6/h14,19,21-29,37,39-42H,8-13,15-17H2,1-7H3,(H,43,44)/t19-,21+,22-,23-,24-,25+,26-,27+,28?,29-,32+,33-,34-,35+,36+/m0/s1
• InChIKey: VVYABOSSGPHGLK-AGGHFDFZSA-N
• XLogP: 3.21
• 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	3.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6bR,7S,8aR,10S,12aS,14bR)-7-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

The IUPAC name of (2S,4aS,6aR,6bR,7S,8aR,10S,12aS,14bR)-7-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 162953102) is (2S,4aS,6aR,6bR,7S,8aR,10S,12aS,14bR)-7-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.

What is the SMILES notation for (2S,4aS,6aR,6bR,7S,8aR,10S,12aS,14bR)-7-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

The canonical SMILES for (2S,4aS,6aR,6bR,7S,8aR,10S,12aS,14bR)-7-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)C3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@H]12.

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

The InChIKey is VVYABOSSGPHGLK-AGGHFDFZSA-N. The full InChI is InChI=1S/C36H56O10/c1-31(2)22-15-23(39)36(7)28(34(22,5)9-8-24(31)46-29-27(42)26(41)25(40)21(17-37)45-29)20(38)14-18-19-16-33(4,30(43)44)11-10-32(19,3)12-13-35(18,36)6/h14,19,21-29,37,39-42H,8-13,15-17H2,1-7H3,(H,43,44)/t19-,21+,22-,23-,24-,25+,26-,27+,28?,29-,32+,33-,34-,35+,36+/m0/s1.

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

(2S,4aS,6aR,6bR,7S,8aR,10S,12aS,14bR)-7-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid has a molecular weight of 648.83 g/mol, XLogP of 3.21, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6bR,7S,8aR,10S,12aS,14bR)-7-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 162953102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).