(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-2-[[4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C42H68O12 — CID 22524476

About (2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-2-[[4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-2-[[4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 22524476) has the molecular formula C42H68O12 and a molecular weight of 764.99 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-2-[[4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-2-[[4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 22524476
• Molecular Formula: C42H68O12
• Molecular Weight: 764.99 g/mol
• Exact Mass: 764.47
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-2-[[4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H]1O[C@@H](OC2CCC3(C)C(CCC4(C)C3C=CC3=C5CC(C)(C)CCC5(CO)CCC34C)C2(C)CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C42H68O12/c1-22-29(46)34(54-35-32(49)31(48)30(47)25(19-43)52-35)33(50)36(51-22)53-28-11-12-38(4)26(39(28,5)20-44)10-13-41(7)27(38)9-8-23-24-18-37(2,3)14-16-42(24,21-45)17-15-40(23,41)6/h8-9,22,25-36,43-50H,10-21H2,1-7H3/t22-,25-,26?,27?,28?,29+,30-,31-,32-,33-,34-,35+,36+,38?,39?,40?,41?,42?/m1/s1
• InChIKey: FJOICZBWYBGOOZ-VIUJNXDZSA-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,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-2-[[4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-2-[[4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 22524476) is (2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-2-[[4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-2-[[4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H]1O[C@@H](OC2CCC3(C)C(CCC4(C)C3C=CC3=C5CC(C)(C)CCC5(CO)CCC34C)C2(C)CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H]1O.

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

The InChIKey is FJOICZBWYBGOOZ-VIUJNXDZSA-N. The full InChI is InChI=1S/C42H68O12/c1-22-29(46)34(54-35-32(49)31(48)30(47)25(19-43)52-35)33(50)36(51-22)53-28-11-12-38(4)26(39(28,5)20-44)10-13-41(7)27(38)9-8-23-24-18-37(2,3)14-16-42(24,21-45)17-15-40(23,41)6/h8-9,22,25-36,43-50H,10-21H2,1-7H3/t22-,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,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-2-[[4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-2-[[4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-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,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-2-[[4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 22524476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).