(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-6b,8a,11-tris(hydroxymethyl)-4,4,6a,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C36H60O9 — CID 72696024

About (2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-6b,8a,11-tris(hydroxymethyl)-4,4,6a,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-6b,8a,11-tris(hydroxymethyl)-4,4,6a,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 72696024) has the molecular formula C36H60O9 and a molecular weight of 636.87 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-6b,8a,11-tris(hydroxymethyl)-4,4,6a,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-6b,8a,11-tris(hydroxymethyl)-4,4,6a,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 72696024
• Molecular Formula: C36H60O9
• Molecular Weight: 636.87 g/mol
• Exact Mass: 636.42
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-6b,8a,11-tris(hydroxymethyl)-4,4,6a,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• 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)[C@H]3CC=C4[C@@H]5C[C@@](C)(CO)CC[C@]5(CO)CC[C@@]4(CO)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C36H60O9/c1-31(2)24-8-11-34(5)25(33(24,4)10-9-26(31)45-30-29(43)28(42)27(41)23(17-37)44-30)7-6-21-22-16-32(3,18-38)12-13-35(22,19-39)14-15-36(21,34)20-40/h6,22-30,37-43H,7-20H2,1-5H3/t22-,23+,24-,25+,26-,27+,28-,29+,30-,32-,33-,34+,35+,36-/m0/s1
• InChIKey: BJJGORZQELYRDI-LKFMUTRVSA-N
• XLogP: 2.91
• TPSA: 160.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.87
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-6b,8a,11-tris(hydroxymethyl)-4,4,6a,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-6b,8a,11-tris(hydroxymethyl)-4,4,6a,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 72696024) is (2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-6b,8a,11-tris(hydroxymethyl)-4,4,6a,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-6b,8a,11-tris(hydroxymethyl)-4,4,6a,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-6b,8a,11-tris(hydroxymethyl)-4,4,6a,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 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)[C@H]3CC=C4[C@@H]5C[C@@](C)(CO)CC[C@]5(CO)CC[C@@]4(CO)[C@]3(C)CC[C@@H]12.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-6b,8a,11-tris(hydroxymethyl)-4,4,6a,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is BJJGORZQELYRDI-LKFMUTRVSA-N. The full InChI is InChI=1S/C36H60O9/c1-31(2)24-8-11-34(5)25(33(24,4)10-9-26(31)45-30-29(43)28(42)27(41)23(17-37)44-30)7-6-21-22-16-32(3,18-38)12-13-35(22,19-39)14-15-36(21,34)20-40/h6,22-30,37-43H,7-20H2,1-5H3/t22-,23+,24-,25+,26-,27+,28-,29+,30-,32-,33-,34+,35+,36-/m0/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-6b,8a,11-tris(hydroxymethyl)-4,4,6a,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-6b,8a,11-tris(hydroxymethyl)-4,4,6a,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 636.87 g/mol, XLogP of 2.91, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-6b,8a,11-tris(hydroxymethyl)-4,4,6a,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 72696024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).