(3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one

C41H66O11 — CID 10032891

IUPAC(3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one
SMILESCCC(C)C1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(O)C(C)C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)/C=C/C1C
InChIInChI=1S/C41H66O11/c1-5-28(2)41-29(3)19-20-31(42)21-32(43)22-33(44)23-34(45)24-35(46)25-36(47)26-37(48)27-39(50)30(4)38(49)17-15-13-11-9-7-6-8-10-12-14-16-18-40(51)52-41/h6-16,18-20,28-39,41-50H,5,17,21-27H2,1-4H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,20-19+
InChIKeyVRTOYGUQNUQDJB-AXJPMYATSA-N
MW734.97 g/mol
LogP3.49
Rot. Bonds2

About (3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one

(3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one (PubChem CID 10032891) has the molecular formula C41H66O11 and a molecular weight of 734.97 g/mol. Its IUPAC name is (3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one
PubChem CID10032891
Molecular FormulaC41H66O11
Molecular Weight734.97 g/mol
Exact Mass734.46
IUPAC Name(3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one
SMILESCCC(C)C1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(O)C(C)C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)/C=C/C1C
InChIInChI=1S/C41H66O11/c1-5-28(2)41-29(3)19-20-31(42)21-32(43)22-33(44)23-34(45)24-35(46)25-36(47)26-37(48)27-39(50)30(4)38(49)17-15-13-11-9-7-6-8-10-12-14-16-18-40(51)52-41/h6-16,18-20,28-39,41-50H,5,17,21-27H2,1-4H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,20-19+
InChIKeyVRTOYGUQNUQDJB-AXJPMYATSA-N
XLogP3.49
TPSA208.37 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.97
LogP ≤ 53.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one?
The IUPAC name of (3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one (CID 10032891) is (3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one.
What is the SMILES notation for (3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one?
The canonical SMILES for (3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one is CCC(C)C1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(O)C(C)C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)/C=C/C1C.
What is the InChIKey of (3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one?
The InChIKey is VRTOYGUQNUQDJB-AXJPMYATSA-N. The full InChI is InChI=1S/C41H66O11/c1-5-28(2)41-29(3)19-20-31(42)21-32(43)22-33(44)23-34(45)24-35(46)25-36(47)26-37(48)27-39(50)30(4)38(49)17-15-13-11-9-7-6-8-10-12-14-16-18-40(51)52-41/h6-16,18-20,28-39,41-50H,5,17,21-27H2,1-4H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,20-19+.
What are the key properties of (3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one?
(3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one has a molecular weight of 734.97 g/mol, XLogP of 3.49, 2 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one is sourced from PubChem (CID 10032891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).