[3,4-dihydroxy-5-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxolan-2-yl]methyl 3-(dimethylamino)benzoate

C53H79NO17 — CID 123354494

About [3,4-dihydroxy-5-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxolan-2-yl]methyl 3-(dimethylamino)benzoate

[3,4-dihydroxy-5-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxolan-2-yl]methyl 3-(dimethylamino)benzoate (PubChem CID 123354494) has the molecular formula C53H79NO17 and a molecular weight of 1002.20 g/mol. Its IUPAC name is [3,4-dihydroxy-5-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxolan-2-yl]methyl 3-(dimethylamino)benzoate.

Molecular Properties

• Compound Name: [3,4-dihydroxy-5-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxolan-2-yl]methyl 3-(dimethylamino)benzoate
• PubChem CID: 123354494
• Molecular Formula: C53H79NO17
• Molecular Weight: 1002.20 g/mol
• Exact Mass: 1001.53
• IUPAC Name: [3,4-dihydroxy-5-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxolan-2-yl]methyl 3-(dimethylamino)benzoate
• SMILES: CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(COC(=O)c8cccc(N(C)C)c8)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
• InChI: InChI=1S/C53H79NO17/c1-25-13-18-53(64-23-25)26(2)38-35(71-53)21-34-32-12-11-29-20-31(14-16-51(29,4)33(32)15-17-52(34,38)5)66-50-46(70-48-43(60)41(58)39(56)27(3)65-48)44(61)45(36(22-55)67-50)69-49-42(59)40(57)37(68-49)24-63-47(62)28-9-8-10-30(19-28)54(6)7/h8-11,19,25-27,31-46,48-50,55-61H,12-18,20-24H2,1-7H3
• InChIKey: MPQOYMALEYITAJ-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 244.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.20
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-5-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxolan-2-yl]methyl 3-(dimethylamino)benzoate?

The IUPAC name of [3,4-dihydroxy-5-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxolan-2-yl]methyl 3-(dimethylamino)benzoate (CID 123354494) is [3,4-dihydroxy-5-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxolan-2-yl]methyl 3-(dimethylamino)benzoate.

What is the SMILES notation for [3,4-dihydroxy-5-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxolan-2-yl]methyl 3-(dimethylamino)benzoate?

The canonical SMILES for [3,4-dihydroxy-5-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxolan-2-yl]methyl 3-(dimethylamino)benzoate is CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(COC(=O)c8cccc(N(C)C)c8)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C.

What is the InChIKey of [3,4-dihydroxy-5-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxolan-2-yl]methyl 3-(dimethylamino)benzoate?

The InChIKey is MPQOYMALEYITAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H79NO17/c1-25-13-18-53(64-23-25)26(2)38-35(71-53)21-34-32-12-11-29-20-31(14-16-51(29,4)33(32)15-17-52(34,38)5)66-50-46(70-48-43(60)41(58)39(56)27(3)65-48)44(61)45(36(22-55)67-50)69-49-42(59)40(57)37(68-49)24-63-47(62)28-9-8-10-30(19-28)54(6)7/h8-11,19,25-27,31-46,48-50,55-61H,12-18,20-24H2,1-7H3.

What are the key properties of [3,4-dihydroxy-5-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxolan-2-yl]methyl 3-(dimethylamino)benzoate?

[3,4-dihydroxy-5-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxolan-2-yl]methyl 3-(dimethylamino)benzoate has a molecular weight of 1002.20 g/mol, XLogP of 2.78, 11 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dihydroxy-5-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxolan-2-yl]methyl 3-(dimethylamino)benzoate is sourced from PubChem (CID 123354494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).