(3,4,5-trihydroxy-6-methyloxan-2-yl) 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C69H112O34 — CID 162855727

About (3,4,5-trihydroxy-6-methyloxan-2-yl) 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

(3,4,5-trihydroxy-6-methyloxan-2-yl) 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 162855727) has the molecular formula C69H112O34 and a molecular weight of 1485.62 g/mol. Its IUPAC name is (3,4,5-trihydroxy-6-methyloxan-2-yl) 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: (3,4,5-trihydroxy-6-methyloxan-2-yl) 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 162855727
• Molecular Formula: C69H112O34
• Molecular Weight: 1485.62 g/mol
• Exact Mass: 1484.70
• IUPAC Name: (3,4,5-trihydroxy-6-methyloxan-2-yl) 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6OC6OCC(OC7OCC(O)C(O)C7O)C(OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3)C(O)C(O)C1O
• InChI: InChI=1S/C69H112O34/c1-25-37(75)41(79)46(84)59(93-25)99-51-32(20-70)95-61(48(86)43(51)81)100-53-34(97-56-44(82)39(77)30(73)22-90-56)24-92-58(50(53)88)101-54-49(87)52(98-57-45(83)40(78)31(74)23-91-57)33(21-71)96-62(54)102-55-29(72)19-66(7)35(65(55,5)6)12-13-68(9)36(66)11-10-27-28-18-64(3,4)14-16-69(28,17-15-67(27,68)8)63(89)103-60-47(85)42(80)38(76)26(2)94-60/h10,25-26,28-62,70-88H,11-24H2,1-9H3
• InChIKey: HPIYDBLRHXORKH-UHFFFAOYSA-N
• XLogP: -5.62
• TPSA: 530.66 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 34
• Rotatable Bonds: 16
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.62
LogP ≤ 5	-5.62
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	34

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 (3,4,5-trihydroxy-6-methyloxan-2-yl) 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of (3,4,5-trihydroxy-6-methyloxan-2-yl) 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 162855727) is (3,4,5-trihydroxy-6-methyloxan-2-yl) 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for (3,4,5-trihydroxy-6-methyloxan-2-yl) 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for (3,4,5-trihydroxy-6-methyloxan-2-yl) 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6OC6OCC(OC7OCC(O)C(O)C7O)C(OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3)C(O)C(O)C1O.

What is the InChIKey of (3,4,5-trihydroxy-6-methyloxan-2-yl) 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is HPIYDBLRHXORKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H112O34/c1-25-37(75)41(79)46(84)59(93-25)99-51-32(20-70)95-61(48(86)43(51)81)100-53-34(97-56-44(82)39(77)30(73)22-90-56)24-92-58(50(53)88)101-54-49(87)52(98-57-45(83)40(78)31(74)23-91-57)33(21-71)96-62(54)102-55-29(72)19-66(7)35(65(55,5)6)12-13-68(9)36(66)11-10-27-28-18-64(3,4)14-16-69(28,17-15-67(27,68)8)63(89)103-60-47(85)42(80)38(76)26(2)94-60/h10,25-26,28-62,70-88H,11-24H2,1-9H3.

What are the key properties of (3,4,5-trihydroxy-6-methyloxan-2-yl) 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

(3,4,5-trihydroxy-6-methyloxan-2-yl) 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1485.62 g/mol, XLogP of -5.62, 16 rotatable bonds, 19 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4,5-trihydroxy-6-methyloxan-2-yl) 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 162855727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).