6-[[8a-[3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxycarbonyl-4,4,6a,11,11,14b-hexamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid

C53H84O21 — CID 162824231

About 6-[[8a-[3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxycarbonyl-4,4,6a,11,11,14b-hexamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid

6-[[8a-[3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxycarbonyl-4,4,6a,11,11,14b-hexamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid (PubChem CID 162824231) has the molecular formula C53H84O21 and a molecular weight of 1057.23 g/mol. Its IUPAC name is 6-[[8a-[3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxycarbonyl-4,4,6a,11,11,14b-hexamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[8a-[3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxycarbonyl-4,4,6a,11,11,14b-hexamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
• PubChem CID: 162824231
• Molecular Formula: C53H84O21
• Molecular Weight: 1057.23 g/mol
• Exact Mass: 1056.55
• IUPAC Name: 6-[[8a-[3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxycarbonyl-4,4,6a,11,11,14b-hexamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES: CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C6CCC7(C(=O)OC8CC(CO)C(O)C(O)C8OC8OCC(O)C(O)C8O)CCC(C)(C)CC7C6=CCC54)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C53H84O21/c1-22-32(56)35(59)38(62)46(69-22)73-42-39(63)43(44(65)66)74-47(40(42)64)71-31-12-14-52(7)29(50(31,4)5)11-13-51(6)25-10-15-53(17-16-49(2,3)19-26(53)24(25)8-9-30(51)52)48(67)70-28-18-23(20-54)33(57)36(60)41(28)72-45-37(61)34(58)27(55)21-68-45/h8,22-23,25-43,45-47,54-64H,9-21H2,1-7H3,(H,65,66)
• InChIKey: XYYVDHSKAMHBTB-UHFFFAOYSA-N
• XLogP: -0.00
• TPSA: 341.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.23
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

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 6-[[8a-[3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxycarbonyl-4,4,6a,11,11,14b-hexamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[8a-[3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxycarbonyl-4,4,6a,11,11,14b-hexamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid (CID 162824231) is 6-[[8a-[3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxycarbonyl-4,4,6a,11,11,14b-hexamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[8a-[3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxycarbonyl-4,4,6a,11,11,14b-hexamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[8a-[3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxycarbonyl-4,4,6a,11,11,14b-hexamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid is CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C6CCC7(C(=O)OC8CC(CO)C(O)C(O)C8OC8OCC(O)C(O)C8O)CCC(C)(C)CC7C6=CCC54)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1O.

What is the InChIKey of 6-[[8a-[3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxycarbonyl-4,4,6a,11,11,14b-hexamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid?

The InChIKey is XYYVDHSKAMHBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H84O21/c1-22-32(56)35(59)38(62)46(69-22)73-42-39(63)43(44(65)66)74-47(40(42)64)71-31-12-14-52(7)29(50(31,4)5)11-13-51(6)25-10-15-53(17-16-49(2,3)19-26(53)24(25)8-9-30(51)52)48(67)70-28-18-23(20-54)33(57)36(60)41(28)72-45-37(61)34(58)27(55)21-68-45/h8,22-23,25-43,45-47,54-64H,9-21H2,1-7H3,(H,65,66).

What are the key properties of 6-[[8a-[3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxycarbonyl-4,4,6a,11,11,14b-hexamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid?

6-[[8a-[3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxycarbonyl-4,4,6a,11,11,14b-hexamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid has a molecular weight of 1057.23 g/mol, XLogP of -0.00, 10 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[8a-[3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxycarbonyl-4,4,6a,11,11,14b-hexamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 162824231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).