3,4-dihydroxy-6-[[9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-10-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

C53H82O21 — CID 85287265

About 3,4-dihydroxy-6-[[9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-10-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

3,4-dihydroxy-6-[[9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-10-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid (PubChem CID 85287265) has the molecular formula C53H82O21 and a molecular weight of 1055.22 g/mol. Its IUPAC name is 3,4-dihydroxy-6-[[9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-10-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,4-dihydroxy-6-[[9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-10-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• PubChem CID: 85287265
• Molecular Formula: C53H82O21
• Molecular Weight: 1055.22 g/mol
• Exact Mass: 1054.53
• IUPAC Name: 3,4-dihydroxy-6-[[9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-10-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES: CC(=O)OC1C(C)OC(OC2C(O)C3(C)CCC4(C)C(=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7OC7OCC(O)C(O)C7O)C(C)(C)C6CCC54C)C3CC2(C)CO)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C53H82O21/c1-23-37(68-24(2)55)40(69-25(3)56)41(70-26(4)57)47(67-23)74-43-42(63)50(8)18-19-52(10)27(28(50)20-49(43,7)22-54)12-13-31-51(9)16-15-32(48(5,6)30(51)14-17-53(31,52)11)71-46-39(35(61)34(60)38(72-46)44(64)65)73-45-36(62)33(59)29(58)21-66-45/h12,23,28-43,45-47,54,58-63H,13-22H2,1-11H3,(H,64,65)
• InChIKey: BZNBBHGCKGDDFZ-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 313.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.22
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-dihydroxy-6-[[9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-10-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The IUPAC name of 3,4-dihydroxy-6-[[9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-10-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid (CID 85287265) is 3,4-dihydroxy-6-[[9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-10-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid.

What is the SMILES notation for 3,4-dihydroxy-6-[[9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-10-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The canonical SMILES for 3,4-dihydroxy-6-[[9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-10-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid is CC(=O)OC1C(C)OC(OC2C(O)C3(C)CCC4(C)C(=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7OC7OCC(O)C(O)C7O)C(C)(C)C6CCC54C)C3CC2(C)CO)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of 3,4-dihydroxy-6-[[9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-10-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The InChIKey is BZNBBHGCKGDDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H82O21/c1-23-37(68-24(2)55)40(69-25(3)56)41(70-26(4)57)47(67-23)74-43-42(63)50(8)18-19-52(10)27(28(50)20-49(43,7)22-54)12-13-31-51(9)16-15-32(48(5,6)30(51)14-17-53(31,52)11)71-46-39(35(61)34(60)38(72-46)44(64)65)73-45-36(62)33(59)29(58)21-66-45/h12,23,28-43,45-47,54,58-63H,13-22H2,1-11H3,(H,64,65).

What are the key properties of 3,4-dihydroxy-6-[[9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-10-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

3,4-dihydroxy-6-[[9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-10-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid has a molecular weight of 1055.22 g/mol, XLogP of 2.03, 11 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydroxy-6-[[9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-10-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 85287265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).