(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(3S,4aS,6aR,6bS,8aR,11S,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C42H68O12 — CID 71355895

About (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(3S,4aS,6aR,6bS,8aR,11S,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(3S,4aS,6aR,6bS,8aR,11S,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71355895) has the molecular formula C42H68O12 and a molecular weight of 764.99 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(3S,4aS,6aR,6bS,8aR,11S,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(3S,4aS,6aR,6bS,8aR,11S,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 71355895
• Molecular Formula: C42H68O12
• Molecular Weight: 764.99 g/mol
• Exact Mass: 764.47
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(3S,4aS,6aR,6bS,8aR,11S,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-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[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)C3C=CC4=C5C[C@@](C)(CO)CC[C@@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12
• InChI: InChI=1S/C42H68O12/c1-37(2)26-10-13-42(7)27(9-8-22-23-18-38(3,21-45)14-15-39(23,4)16-17-41(22,42)6)40(26,5)12-11-28(37)53-36-34(32(49)30(47)25(20-44)52-36)54-35-33(50)31(48)29(46)24(19-43)51-35/h8-9,24-36,43-50H,10-21H2,1-7H3/t24-,25-,26-,27?,28+,29+,30+,31+,32+,33-,34-,35+,36-,38+,39+,40+,41-,42-/m1/s1
• InChIKey: VTBCKLZGHRRDFA-NCQOFJSKSA-N
• XLogP: 2.71
• TPSA: 198.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.99
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(3S,4aS,6aR,6bS,8aR,11S,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(3S,4aS,6aR,6bS,8aR,11S,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71355895) is (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(3S,4aS,6aR,6bS,8aR,11S,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(3S,4aS,6aR,6bS,8aR,11S,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-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[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)C3C=CC4=C5C[C@@](C)(CO)CC[C@@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12.

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

The InChIKey is VTBCKLZGHRRDFA-NCQOFJSKSA-N. The full InChI is InChI=1S/C42H68O12/c1-37(2)26-10-13-42(7)27(9-8-22-23-18-38(3,21-45)14-15-39(23,4)16-17-41(22,42)6)40(26,5)12-11-28(37)53-36-34(32(49)30(47)25(20-44)52-36)54-35-33(50)31(48)29(46)24(19-43)51-35/h8-9,24-36,43-50H,10-21H2,1-7H3/t24-,25-,26-,27?,28+,29+,30+,31+,32+,33-,34-,35+,36-,38+,39+,40+,41-,42-/m1/s1.

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

(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(3S,4aS,6aR,6bS,8aR,11S,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 764.99 g/mol, XLogP of 2.71, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(3S,4aS,6aR,6bS,8aR,11S,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71355895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).