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

C40H64O11 — CID 6433558

IUPAC(3E,5E,7E,9E,11E,13E,33E)-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one
SMILESCC(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/C40H64O11/c1-27(2)40-28(3)18-19-30(41)20-31(42)21-32(43)22-33(44)23-34(45)24-35(46)25-36(47)26-38(49)29(4)37(48)16-14-12-10-8-6-5-7-9-11-13-15-17-39(50)51-40/h5-15,17-19,27-38,40-49H,16,20-26H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,19-18+
InChIKeyLSYAYTGVPHMMBZ-VMYRXBQLSA-N
MW720.94 g/mol
LogP3.10
Rot. Bonds1

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

(3E,5E,7E,9E,11E,13E,33E)-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one (PubChem CID 6433558) has the molecular formula C40H64O11 and a molecular weight of 720.94 g/mol. Its IUPAC name is (3E,5E,7E,9E,11E,13E,33E)-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,9E,11E,13E,33E)-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one
PubChem CID6433558
Molecular FormulaC40H64O11
Molecular Weight720.94 g/mol
Exact Mass720.44
IUPAC Name(3E,5E,7E,9E,11E,13E,33E)-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one
SMILESCC(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/C40H64O11/c1-27(2)40-28(3)18-19-30(41)20-31(42)21-32(43)22-33(44)23-34(45)24-35(46)25-36(47)26-38(49)29(4)37(48)16-14-12-10-8-6-5-7-9-11-13-15-17-39(50)51-40/h5-15,17-19,27-38,40-49H,16,20-26H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,19-18+
InChIKeyLSYAYTGVPHMMBZ-VMYRXBQLSA-N
XLogP3.10
TPSA208.37 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.94
LogP ≤ 53.10
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)-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-36-propan-2-yl-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)-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one?
The IUPAC name of (3E,5E,7E,9E,11E,13E,33E)-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one (CID 6433558) is (3E,5E,7E,9E,11E,13E,33E)-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-36-propan-2-yl-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)-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one?
The canonical SMILES for (3E,5E,7E,9E,11E,13E,33E)-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one is CC(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)-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one?
The InChIKey is LSYAYTGVPHMMBZ-VMYRXBQLSA-N. The full InChI is InChI=1S/C40H64O11/c1-27(2)40-28(3)18-19-30(41)20-31(42)21-32(43)22-33(44)23-34(45)24-35(46)25-36(47)26-38(49)29(4)37(48)16-14-12-10-8-6-5-7-9-11-13-15-17-39(50)51-40/h5-15,17-19,27-38,40-49H,16,20-26H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,19-18+.
What are the key properties of (3E,5E,7E,9E,11E,13E,33E)-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one?
(3E,5E,7E,9E,11E,13E,33E)-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one has a molecular weight of 720.94 g/mol, XLogP of 3.10, 1 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)-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one is sourced from PubChem (CID 6433558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).