[3,4-dihydroxy-6-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate

C54H86O22 — CID 73093046

About [3,4-dihydroxy-6-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate

[3,4-dihydroxy-6-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 73093046) has the molecular formula C54H86O22 and a molecular weight of 1087.26 g/mol. Its IUPAC name is [3,4-dihydroxy-6-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-dihydroxy-6-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 73093046
• Molecular Formula: C54H86O22
• Molecular Weight: 1087.26 g/mol
• Exact Mass: 1086.56
• IUPAC Name: [3,4-dihydroxy-6-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OC2C(O)COC(OC3CCC4(C)C(CCC5(C)C4CCC4C6C(C)(O)CC(C=C(C)C)OC67CC45CO7)C3(C)C)C2OC2OC(C)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C54H86O22/c1-23(2)16-26-17-52(9,65)44-27-10-11-32-50(7)14-13-33(49(5,6)31(50)12-15-51(32,8)53(27)21-54(44,76-26)69-22-53)72-47-43(75-46-40(64)37(61)34(58)24(3)70-46)41(29(57)19-68-47)73-48-42(74-45-39(63)35(59)28(56)18-67-45)38(62)36(60)30(71-48)20-66-25(4)55/h16,24,26-48,56-65H,10-15,17-22H2,1-9H3
• InChIKey: JCNHTOHJIDUGID-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 320.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.26
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

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-dihydroxy-6-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [3,4-dihydroxy-6-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate (CID 73093046) is [3,4-dihydroxy-6-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4-dihydroxy-6-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [3,4-dihydroxy-6-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC2C(O)COC(OC3CCC4(C)C(CCC5(C)C4CCC4C6C(C)(O)CC(C=C(C)C)OC67CC45CO7)C3(C)C)C2OC2OC(C)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1O.

What is the InChIKey of [3,4-dihydroxy-6-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate?

The InChIKey is JCNHTOHJIDUGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H86O22/c1-23(2)16-26-17-52(9,65)44-27-10-11-32-50(7)14-13-33(49(5,6)31(50)12-15-51(32,8)53(27)21-54(44,76-26)69-22-53)72-47-43(75-46-40(64)37(61)34(58)24(3)70-46)41(29(57)19-68-47)73-48-42(74-45-39(63)35(59)28(56)18-67-45)38(62)36(60)30(71-48)20-66-25(4)55/h16,24,26-48,56-65H,10-15,17-22H2,1-9H3.

What are the key properties of [3,4-dihydroxy-6-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate?

[3,4-dihydroxy-6-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 1087.26 g/mol, XLogP of 0.03, 11 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dihydroxy-6-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 73093046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).