(4E,18E)-7,9,11-trihydroxy-6'-(3-hydroxypentan-2-yl)-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

C43H74O9 — CID 139266820

IUPAC(4E,18E)-7,9,11-trihydroxy-6'-(3-hydroxypentan-2-yl)-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)C(C)C1OC2(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/C43H74O9/c1-10-34(44)31(8)42-29(6)20-21-43(52-42)25-39-32(9)38(51-43)24-37(47)33(22-26(2)3)17-15-13-11-12-14-16-27(4)35(45)23-36(46)30(7)41(49)28(5)18-19-40(48)50-39/h15,17-19,26-36,38-39,41-42,44-46,49H,10-14,16,20-25H2,1-9H3/b17-15+,19-18+
InChIKeyIMEHZFINIZSULO-CBNHHMLQSA-N
MW735.06 g/mol
LogP7.32
Rot. Bonds5

About (4E,18E)-7,9,11-trihydroxy-6'-(3-hydroxypentan-2-yl)-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'-(3-hydroxypentan-2-yl)-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 139266820) has the molecular formula C43H74O9 and a molecular weight of 735.06 g/mol. Its IUPAC name is (4E,18E)-7,9,11-trihydroxy-6'-(3-hydroxypentan-2-yl)-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'-(3-hydroxypentan-2-yl)-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 CID139266820
Molecular FormulaC43H74O9
Molecular Weight735.06 g/mol
Exact Mass734.53
IUPAC Name(4E,18E)-7,9,11-trihydroxy-6'-(3-hydroxypentan-2-yl)-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)C(C)C1OC2(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/C43H74O9/c1-10-34(44)31(8)42-29(6)20-21-43(52-42)25-39-32(9)38(51-43)24-37(47)33(22-26(2)3)17-15-13-11-12-14-16-27(4)35(45)23-36(46)30(7)41(49)28(5)18-19-40(48)50-39/h15,17-19,26-36,38-39,41-42,44-46,49H,10-14,16,20-25H2,1-9H3/b17-15+,19-18+
InChIKeyIMEHZFINIZSULO-CBNHHMLQSA-N
XLogP7.32
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.06
LogP ≤ 57.32
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'-(3-hydroxypentan-2-yl)-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'-(3-hydroxypentan-2-yl)-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'-(3-hydroxypentan-2-yl)-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 139266820) is (4E,18E)-7,9,11-trihydroxy-6'-(3-hydroxypentan-2-yl)-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'-(3-hydroxypentan-2-yl)-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'-(3-hydroxypentan-2-yl)-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)C(C)C1OC2(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'-(3-hydroxypentan-2-yl)-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 IMEHZFINIZSULO-CBNHHMLQSA-N. The full InChI is InChI=1S/C43H74O9/c1-10-34(44)31(8)42-29(6)20-21-43(52-42)25-39-32(9)38(51-43)24-37(47)33(22-26(2)3)17-15-13-11-12-14-16-27(4)35(45)23-36(46)30(7)41(49)28(5)18-19-40(48)50-39/h15,17-19,26-36,38-39,41-42,44-46,49H,10-14,16,20-25H2,1-9H3/b17-15+,19-18+.
What are the key properties of (4E,18E)-7,9,11-trihydroxy-6'-(3-hydroxypentan-2-yl)-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'-(3-hydroxypentan-2-yl)-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 735.06 g/mol, XLogP of 7.32, 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'-(3-hydroxypentan-2-yl)-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 139266820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).