(2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-9,12-dihydroxy-2-[(3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid

C36H58O12 — CID 102211919

About (2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-9,12-dihydroxy-2-[(3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid

(2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-9,12-dihydroxy-2-[(3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid (PubChem CID 102211919) has the molecular formula C36H58O12 and a molecular weight of 682.85 g/mol. Its IUPAC name is (2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-9,12-dihydroxy-2-[(3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-9,12-dihydroxy-2-[(3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid
• PubChem CID: 102211919
• Molecular Formula: C36H58O12
• Molecular Weight: 682.85 g/mol
• Exact Mass: 682.39
• IUPAC Name: (2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-9,12-dihydroxy-2-[(3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid
• SMILES: CC(=O)[C@H](C)C(O)C[C@@]1(C(=O)O)C=C2[C@H](O)C[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1
• InChI: InChI=1S/C36H58O12/c1-17(18(2)38)21(40)15-36(31(45)46)11-10-34(6)19(13-36)20(39)12-25-33(5)14-22(41)29(32(3,4)24(33)8-9-35(25,34)7)48-30-28(44)27(43)26(42)23(16-37)47-30/h13,17,20-30,37,39-44H,8-12,14-16H2,1-7H3,(H,45,46)/t17-,20+,21?,22+,23+,24-,25+,26+,27-,28+,29-,30-,33-,34+,35+,36-/m0/s1
• InChIKey: GDGOHQANLRANAK-RFYOVHSBSA-N
• XLogP: 1.54
• TPSA: 214.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.85
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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 (2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-9,12-dihydroxy-2-[(3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid?

The IUPAC name of (2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-9,12-dihydroxy-2-[(3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid (CID 102211919) is (2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-9,12-dihydroxy-2-[(3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid.

What is the SMILES notation for (2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-9,12-dihydroxy-2-[(3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid?

The canonical SMILES for (2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-9,12-dihydroxy-2-[(3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid is CC(=O)[C@H](C)C(O)C[C@@]1(C(=O)O)C=C2[C@H](O)C[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1.

What is the InChIKey of (2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-9,12-dihydroxy-2-[(3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid?

The InChIKey is GDGOHQANLRANAK-RFYOVHSBSA-N. The full InChI is InChI=1S/C36H58O12/c1-17(18(2)38)21(40)15-36(31(45)46)11-10-34(6)19(13-36)20(39)12-25-33(5)14-22(41)29(32(3,4)24(33)8-9-35(25,34)7)48-30-28(44)27(43)26(42)23(16-37)47-30/h13,17,20-30,37,39-44H,8-12,14-16H2,1-7H3,(H,45,46)/t17-,20+,21?,22+,23+,24-,25+,26+,27-,28+,29-,30-,33-,34+,35+,36-/m0/s1.

What are the key properties of (2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-9,12-dihydroxy-2-[(3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid?

(2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-9,12-dihydroxy-2-[(3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid has a molecular weight of 682.85 g/mol, XLogP of 1.54, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-9,12-dihydroxy-2-[(3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid is sourced from PubChem (CID 102211919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).