(8E,22E)-3,15,16,18,20-pentahydroxy-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

C42H72O11 — CID 10395302

IUPAC(8E,22E)-3,15,16,18,20-pentahydroxy-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=C/C(C)C(O)C(C)C(O)CC(O)C(C)(O)CCCCC/C=C/C3CC(C)(C)OC3(O)CC(O2)C1C
InChIInChI=1S/C42H72O11/c1-9-31(43)21-33-26(2)18-20-41(51-33)24-34-29(5)35(52-41)25-42(49)30(23-39(6,7)53-42)15-13-11-10-12-14-19-40(8,48)36(45)22-32(44)28(4)38(47)27(3)16-17-37(46)50-34/h13,15-17,26-36,38,43-45,47-49H,9-12,14,18-25H2,1-8H3/b15-13+,17-16+
InChIKeyHJEBTEQOZJFDIJ-TZSXFDEBSA-N
MW753.03 g/mol
LogP5.46
Rot. Bonds3

About (8E,22E)-3,15,16,18,20-pentahydroxy-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

(8E,22E)-3,15,16,18,20-pentahydroxy-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 10395302) has the molecular formula C42H72O11 and a molecular weight of 753.03 g/mol. Its IUPAC name is (8E,22E)-3,15,16,18,20-pentahydroxy-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 Name(8E,22E)-3,15,16,18,20-pentahydroxy-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 CID10395302
Molecular FormulaC42H72O11
Molecular Weight753.03 g/mol
Exact Mass752.51
IUPAC Name(8E,22E)-3,15,16,18,20-pentahydroxy-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=C/C(C)C(O)C(C)C(O)CC(O)C(C)(O)CCCCC/C=C/C3CC(C)(C)OC3(O)CC(O2)C1C
InChIInChI=1S/C42H72O11/c1-9-31(43)21-33-26(2)18-20-41(51-33)24-34-29(5)35(52-41)25-42(49)30(23-39(6,7)53-42)15-13-11-10-12-14-19-40(8,48)36(45)22-32(44)28(4)38(47)27(3)16-17-37(46)50-34/h13,15-17,26-36,38,43-45,47-49H,9-12,14,18-25H2,1-8H3/b15-13+,17-16+
InChIKeyHJEBTEQOZJFDIJ-TZSXFDEBSA-N
XLogP5.46
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500753.03
LogP ≤ 55.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (8E,22E)-3,15,16,18,20-pentahydroxy-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 (8E,22E)-3,15,16,18,20-pentahydroxy-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 (8E,22E)-3,15,16,18,20-pentahydroxy-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 10395302) is (8E,22E)-3,15,16,18,20-pentahydroxy-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 (8E,22E)-3,15,16,18,20-pentahydroxy-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 (8E,22E)-3,15,16,18,20-pentahydroxy-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=C/C(C)C(O)C(C)C(O)CC(O)C(C)(O)CCCCC/C=C/C3CC(C)(C)OC3(O)CC(O2)C1C.
What is the InChIKey of (8E,22E)-3,15,16,18,20-pentahydroxy-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 HJEBTEQOZJFDIJ-TZSXFDEBSA-N. The full InChI is InChI=1S/C42H72O11/c1-9-31(43)21-33-26(2)18-20-41(51-33)24-34-29(5)35(52-41)25-42(49)30(23-39(6,7)53-42)15-13-11-10-12-14-19-40(8,48)36(45)22-32(44)28(4)38(47)27(3)16-17-37(46)50-34/h13,15-17,26-36,38,43-45,47-49H,9-12,14,18-25H2,1-8H3/b15-13+,17-16+.
What are the key properties of (8E,22E)-3,15,16,18,20-pentahydroxy-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?
(8E,22E)-3,15,16,18,20-pentahydroxy-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 753.03 g/mol, XLogP of 5.46, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,22E)-3,15,16,18,20-pentahydroxy-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 10395302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).