3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one

C42H72O12 — CID 85118232

IUPAC3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one
SMILESCCC(O)CC1OC2(CCC1C)CC1OC(=O)C=CC(C)(O)C(O)C(C)C(O)CC(O)C(C)(O)CCCCCC=CC3CC(C)(C)OC3(O)CC(O2)C1C
InChIInChI=1S/C42H72O12/c1-9-30(43)21-32-26(2)16-20-41(52-32)24-33-28(4)34(53-41)25-42(50)29(23-38(5,6)54-42)15-13-11-10-12-14-18-39(7,48)35(45)22-31(44)27(3)37(47)40(8,49)19-17-36(46)51-33/h13,15,17,19,26-35,37,43-45,47-50H,9-12,14,16,18,20-25H2,1-8H3
InChIKeyISPDBGRYUFZEAU-UHFFFAOYSA-N
MW769.03 g/mol
LogP4.58
Rot. Bonds3

About 3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one

3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one (PubChem CID 85118232) has the molecular formula C42H72O12 and a molecular weight of 769.03 g/mol. Its IUPAC name is 3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one.

Molecular Properties

Compound Name3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one
PubChem CID85118232
Molecular FormulaC42H72O12
Molecular Weight769.03 g/mol
Exact Mass768.50
IUPAC Name3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one
SMILESCCC(O)CC1OC2(CCC1C)CC1OC(=O)C=CC(C)(O)C(O)C(C)C(O)CC(O)C(C)(O)CCCCCC=CC3CC(C)(C)OC3(O)CC(O2)C1C
InChIInChI=1S/C42H72O12/c1-9-30(43)21-32-26(2)16-20-41(52-32)24-33-28(4)34(53-41)25-42(50)29(23-38(5,6)54-42)15-13-11-10-12-14-18-39(7,48)35(45)22-31(44)27(3)37(47)40(8,49)19-17-36(46)51-33/h13,15,17,19,26-35,37,43-45,47-50H,9-12,14,16,18,20-25H2,1-8H3
InChIKeyISPDBGRYUFZEAU-UHFFFAOYSA-N
XLogP4.58
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.03
LogP ≤ 54.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one?
The IUPAC name of 3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one (CID 85118232) is 3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one.
What is the SMILES notation for 3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one?
The canonical SMILES for 3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one is CCC(O)CC1OC2(CCC1C)CC1OC(=O)C=CC(C)(O)C(O)C(C)C(O)CC(O)C(C)(O)CCCCCC=CC3CC(C)(C)OC3(O)CC(O2)C1C.
What is the InChIKey of 3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one?
The InChIKey is ISPDBGRYUFZEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72O12/c1-9-30(43)21-32-26(2)16-20-41(52-32)24-33-28(4)34(53-41)25-42(50)29(23-38(5,6)54-42)15-13-11-10-12-14-18-39(7,48)35(45)22-31(44)27(3)37(47)40(8,49)19-17-36(46)51-33/h13,15,17,19,26-35,37,43-45,47-50H,9-12,14,16,18,20-25H2,1-8H3.
What are the key properties of 3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one?
3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one has a molecular weight of 769.03 g/mol, XLogP of 4.58, 3 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,5',15,19,21,30-heptamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one is sourced from PubChem (CID 85118232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).