(9E,13E)-5-[3-[(E)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one

C35H58O10 — CID 152772111

IUPAC(9E,13E)-5-[3-[(E)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one
SMILESC/C(=C\C(C)C(O)C(C)CO)C1OC1(C)C1OC(=O)C(C)C2(O)OC(/C=C/CC(O)/C=C/CCC1C)C(CC(C)C)C(O)C2O
InChIInChI=1S/C35H58O10/c1-19(2)16-26-27-15-11-14-25(37)13-10-9-12-20(3)31(43-33(41)24(7)35(42,44-27)30(40)29(26)39)34(8)32(45-34)22(5)17-21(4)28(38)23(6)18-36/h10-11,13,15,17,19-21,23-32,36-40,42H,9,12,14,16,18H2,1-8H3/b13-10+,15-11+,22-17+
InChIKeyUDFWIRULYBTDOH-ZQIJBLOLSA-N
MW638.84 g/mol
LogP3.03
Rot. Bonds8

About (9E,13E)-5-[3-[(E)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one

(9E,13E)-5-[3-[(E)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one (PubChem CID 152772111) has the molecular formula C35H58O10 and a molecular weight of 638.84 g/mol. Its IUPAC name is (9E,13E)-5-[3-[(E)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one.

Molecular Properties

Compound Name(9E,13E)-5-[3-[(E)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one
PubChem CID152772111
Molecular FormulaC35H58O10
Molecular Weight638.84 g/mol
Exact Mass638.40
IUPAC Name(9E,13E)-5-[3-[(E)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one
SMILESC/C(=C\C(C)C(O)C(C)CO)C1OC1(C)C1OC(=O)C(C)C2(O)OC(/C=C/CC(O)/C=C/CCC1C)C(CC(C)C)C(O)C2O
InChIInChI=1S/C35H58O10/c1-19(2)16-26-27-15-11-14-25(37)13-10-9-12-20(3)31(43-33(41)24(7)35(42,44-27)30(40)29(26)39)34(8)32(45-34)22(5)17-21(4)28(38)23(6)18-36/h10-11,13,15,17,19-21,23-32,36-40,42H,9,12,14,16,18H2,1-8H3/b13-10+,15-11+,22-17+
InChIKeyUDFWIRULYBTDOH-ZQIJBLOLSA-N
XLogP3.03
TPSA169.44 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.84
LogP ≤ 53.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (9E,13E)-5-[3-[(E)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Mupirocin
CID 446596
Salinomycin
CID 3085092
Rubratoxin B
CID 11969548
Narasin
CID 65452
(6R,25R)-5-O-Demethyl-28-deoxy-6,28-epoxy-25-methylmilbemycin B
CID 9828343
Milbemycin A4
CID 9959038
Fungichromin
CID 5282200
Rubratoxin A
CID 56840856
Salinomycin Sodium
CID 23703990
Filipin
CID 6433194
Aglycone
CID 139597845
(8E)-3,7-Anhydro-2,4,8,9-tetradeoxy-9-((1S,2S,3R)-2-((1E,3R,4E)-5-((2R,6R)-6-ethyl-3,6-dihydro-5-methyl-2H-pyran-2-yl)-3-methyl-1,4-hexadien-1-yl)-3-methylcyclopropyl)-L-gluco-non-8-enonic acid
CID 6918547

Frequently Asked Questions

What is the IUPAC name of (9E,13E)-5-[3-[(E)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one?
The IUPAC name of (9E,13E)-5-[3-[(E)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one (CID 152772111) is (9E,13E)-5-[3-[(E)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one.
What is the SMILES notation for (9E,13E)-5-[3-[(E)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one?
The canonical SMILES for (9E,13E)-5-[3-[(E)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one is C/C(=C\C(C)C(O)C(C)CO)C1OC1(C)C1OC(=O)C(C)C2(O)OC(/C=C/CC(O)/C=C/CCC1C)C(CC(C)C)C(O)C2O.
What is the InChIKey of (9E,13E)-5-[3-[(E)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one?
The InChIKey is UDFWIRULYBTDOH-ZQIJBLOLSA-N. The full InChI is InChI=1S/C35H58O10/c1-19(2)16-26-27-15-11-14-25(37)13-10-9-12-20(3)31(43-33(41)24(7)35(42,44-27)30(40)29(26)39)34(8)32(45-34)22(5)17-21(4)28(38)23(6)18-36/h10-11,13,15,17,19-21,23-32,36-40,42H,9,12,14,16,18H2,1-8H3/b13-10+,15-11+,22-17+.
What are the key properties of (9E,13E)-5-[3-[(E)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one?
(9E,13E)-5-[3-[(E)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one has a molecular weight of 638.84 g/mol, XLogP of 3.03, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,13E)-5-[3-[(E)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one is sourced from PubChem (CID 152772111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).