(4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione

C42H72O9 — CID 10327543

IUPAC(4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione
SMILESCCC(O)CC1OC2(CCC1C)CC1OC(=O)/C=C/C(C)C(O)C(C)C(O)CC(O)C(C)CCCCC/C=C/C(CC(C)C)C(=O)CC(O2)C1C
InChIInChI=1S/C42H72O9/c1-9-33(43)22-37-28(5)19-20-42(50-37)25-39-31(8)38(51-42)24-36(46)32(21-26(2)3)16-14-12-10-11-13-15-27(4)34(44)23-35(45)30(7)41(48)29(6)17-18-40(47)49-39/h14,16-18,26-35,37-39,41,43-45,48H,9-13,15,19-25H2,1-8H3/b16-14+,18-17+
InChIKeyVARNFPKZDRZDKD-ZCXPIULRSA-N
MW721.03 g/mol
LogP7.07
Rot. Bonds5

About (4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione

(4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione (PubChem CID 10327543) has the molecular formula C42H72O9 and a molecular weight of 721.03 g/mol. Its IUPAC name is (4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione.

Molecular Properties

Compound Name(4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione
PubChem CID10327543
Molecular FormulaC42H72O9
Molecular Weight721.03 g/mol
Exact Mass720.52
IUPAC Name(4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione
SMILESCCC(O)CC1OC2(CCC1C)CC1OC(=O)/C=C/C(C)C(O)C(C)C(O)CC(O)C(C)CCCCC/C=C/C(CC(C)C)C(=O)CC(O2)C1C
InChIInChI=1S/C42H72O9/c1-9-33(43)22-37-28(5)19-20-42(50-37)25-39-31(8)38(51-42)24-36(46)32(21-26(2)3)16-14-12-10-11-13-15-27(4)34(44)23-35(45)30(7)41(48)29(6)17-18-40(47)49-39/h14,16-18,26-35,37-39,41,43-45,48H,9-13,15,19-25H2,1-8H3/b16-14+,18-17+
InChIKeyVARNFPKZDRZDKD-ZCXPIULRSA-N
XLogP7.07
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.03
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione?
The IUPAC name of (4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione (CID 10327543) is (4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione.
What is the SMILES notation for (4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione?
The canonical SMILES for (4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione is CCC(O)CC1OC2(CCC1C)CC1OC(=O)/C=C/C(C)C(O)C(C)C(O)CC(O)C(C)CCCCC/C=C/C(CC(C)C)C(=O)CC(O2)C1C.
What is the InChIKey of (4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione?
The InChIKey is VARNFPKZDRZDKD-ZCXPIULRSA-N. The full InChI is InChI=1S/C42H72O9/c1-9-33(43)22-37-28(5)19-20-42(50-37)25-39-31(8)38(51-42)24-36(46)32(21-26(2)3)16-14-12-10-11-13-15-27(4)34(44)23-35(45)30(7)41(48)29(6)17-18-40(47)49-39/h14,16-18,26-35,37-39,41,43-45,48H,9-13,15,19-25H2,1-8H3/b16-14+,18-17+.
What are the key properties of (4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione?
(4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione has a molecular weight of 721.03 g/mol, XLogP of 7.07, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,18E)-7,9,11-trihydroxy-6'-(2-hydroxybutyl)-5',6,8,12,27-pentamethyl-20-(2-methylpropyl)spiro[2,24-dioxabicyclo[21.3.1]heptacosa-4,18-diene-25,2'-oxane]-3,21-dione is sourced from PubChem (CID 10327543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).