(9E,21E)-5,14,15,17,19-pentahydroxy-6'-(2-hydroxybutyl)-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one

C40H68O11 — CID 153274391

IUPAC(9E,21E)-5,14,15,17,19-pentahydroxy-6'-(2-hydroxybutyl)-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one
SMILESCCC(O)CC1OC2(CCC1C)CC1OC(=O)/C=C/C(C)C(O)C(C)C(O)CC(O)C(C)(O)CCC/C=C/C3CC(C)C(O)OC3CC(O2)C1C
InChIInChI=1S/C40H68O11/c1-8-29(41)19-31-23(2)15-17-40(50-31)22-34-27(6)32(51-40)21-33-28(18-25(4)38(46)49-33)12-10-9-11-16-39(7,47)35(43)20-30(42)26(5)37(45)24(3)13-14-36(44)48-34/h10,12-14,23-35,37-38,41-43,45-47H,8-9,11,15-22H2,1-7H3/b12-10+,14-13+
InChIKeyUDIASNRKGMKJIL-HBKPYOMSSA-N
MW724.97 g/mol
LogP4.54
Rot. Bonds3

About (9E,21E)-5,14,15,17,19-pentahydroxy-6'-(2-hydroxybutyl)-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one

(9E,21E)-5,14,15,17,19-pentahydroxy-6'-(2-hydroxybutyl)-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one (PubChem CID 153274391) has the molecular formula C40H68O11 and a molecular weight of 724.97 g/mol. Its IUPAC name is (9E,21E)-5,14,15,17,19-pentahydroxy-6'-(2-hydroxybutyl)-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one.

Molecular Properties

Compound Name(9E,21E)-5,14,15,17,19-pentahydroxy-6'-(2-hydroxybutyl)-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one
PubChem CID153274391
Molecular FormulaC40H68O11
Molecular Weight724.97 g/mol
Exact Mass724.48
IUPAC Name(9E,21E)-5,14,15,17,19-pentahydroxy-6'-(2-hydroxybutyl)-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one
SMILESCCC(O)CC1OC2(CCC1C)CC1OC(=O)/C=C/C(C)C(O)C(C)C(O)CC(O)C(C)(O)CCC/C=C/C3CC(C)C(O)OC3CC(O2)C1C
InChIInChI=1S/C40H68O11/c1-8-29(41)19-31-23(2)15-17-40(50-31)22-34-27(6)32(51-40)21-33-28(18-25(4)38(46)49-33)12-10-9-11-16-39(7,47)35(43)20-30(42)26(5)37(45)24(3)13-14-36(44)48-34/h10,12-14,23-35,37-38,41-43,45-47H,8-9,11,15-22H2,1-7H3/b12-10+,14-13+
InChIKeyUDIASNRKGMKJIL-HBKPYOMSSA-N
XLogP4.54
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.97
LogP ≤ 54.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (9E,21E)-5,14,15,17,19-pentahydroxy-6'-(2-hydroxybutyl)-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E,21E)-5,14,15,17,19-pentahydroxy-6'-(2-hydroxybutyl)-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one?
The IUPAC name of (9E,21E)-5,14,15,17,19-pentahydroxy-6'-(2-hydroxybutyl)-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one (CID 153274391) is (9E,21E)-5,14,15,17,19-pentahydroxy-6'-(2-hydroxybutyl)-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one.
What is the SMILES notation for (9E,21E)-5,14,15,17,19-pentahydroxy-6'-(2-hydroxybutyl)-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one?
The canonical SMILES for (9E,21E)-5,14,15,17,19-pentahydroxy-6'-(2-hydroxybutyl)-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one is CCC(O)CC1OC2(CCC1C)CC1OC(=O)/C=C/C(C)C(O)C(C)C(O)CC(O)C(C)(O)CCC/C=C/C3CC(C)C(O)OC3CC(O2)C1C.
What is the InChIKey of (9E,21E)-5,14,15,17,19-pentahydroxy-6'-(2-hydroxybutyl)-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one?
The InChIKey is UDIASNRKGMKJIL-HBKPYOMSSA-N. The full InChI is InChI=1S/C40H68O11/c1-8-29(41)19-31-23(2)15-17-40(50-31)22-34-27(6)32(51-40)21-33-28(18-25(4)38(46)49-33)12-10-9-11-16-39(7,47)35(43)20-30(42)26(5)37(45)24(3)13-14-36(44)48-34/h10,12-14,23-35,37-38,41-43,45-47H,8-9,11,15-22H2,1-7H3/b12-10+,14-13+.
What are the key properties of (9E,21E)-5,14,15,17,19-pentahydroxy-6'-(2-hydroxybutyl)-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one?
(9E,21E)-5,14,15,17,19-pentahydroxy-6'-(2-hydroxybutyl)-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one has a molecular weight of 724.97 g/mol, XLogP of 4.54, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,21E)-5,14,15,17,19-pentahydroxy-6'-(2-hydroxybutyl)-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one is sourced from PubChem (CID 153274391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).