(3Z,5E,11E,13E)-16-[4-[6-[(2E,4E)-hexa-2,4-dien-2-yl]-2-hydroxy-4,5-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C39H62O8 — CID 58861032

IUPAC(3Z,5E,11E,13E)-16-[4-[6-[(2E,4E)-hexa-2,4-dien-2-yl]-2-hydroxy-4,5-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESC/C=C/C=C(\C)C1OC(O)(C(C)C(O)C(C)C2OC(=O)/C(OC)=C/C(C)=C/C(C)C(O)C(C)C/C(C)=C/C=C/C2OC)CC(C)C1C
InChIInChI=1S/C39H62O8/c1-13-14-17-25(4)36-29(8)28(7)22-39(43,47-36)31(10)35(41)30(9)37-32(44-11)18-15-16-23(2)19-26(5)34(40)27(6)20-24(3)21-33(45-12)38(42)46-37/h13-18,20-21,26-32,34-37,40-41,43H,19,22H2,1-12H3/b14-13+,18-15+,23-16+,24-20+,25-17+,33-21-
InChIKeyWBIBKAVFMLENTO-KSJQHTBXSA-N
MW658.92 g/mol
LogP6.83
Rot. Bonds8

About (3Z,5E,11E,13E)-16-[4-[6-[(2E,4E)-hexa-2,4-dien-2-yl]-2-hydroxy-4,5-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3Z,5E,11E,13E)-16-[4-[6-[(2E,4E)-hexa-2,4-dien-2-yl]-2-hydroxy-4,5-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 58861032) has the molecular formula C39H62O8 and a molecular weight of 658.92 g/mol. Its IUPAC name is (3Z,5E,11E,13E)-16-[4-[6-[(2E,4E)-hexa-2,4-dien-2-yl]-2-hydroxy-4,5-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

Compound Name(3Z,5E,11E,13E)-16-[4-[6-[(2E,4E)-hexa-2,4-dien-2-yl]-2-hydroxy-4,5-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
PubChem CID58861032
Molecular FormulaC39H62O8
Molecular Weight658.92 g/mol
Exact Mass658.44
IUPAC Name(3Z,5E,11E,13E)-16-[4-[6-[(2E,4E)-hexa-2,4-dien-2-yl]-2-hydroxy-4,5-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESC/C=C/C=C(\C)C1OC(O)(C(C)C(O)C(C)C2OC(=O)/C(OC)=C/C(C)=C/C(C)C(O)C(C)C/C(C)=C/C=C/C2OC)CC(C)C1C
InChIInChI=1S/C39H62O8/c1-13-14-17-25(4)36-29(8)28(7)22-39(43,47-36)31(10)35(41)30(9)37-32(44-11)18-15-16-23(2)19-26(5)34(40)27(6)20-24(3)21-33(45-12)38(42)46-37/h13-18,20-21,26-32,34-37,40-41,43H,19,22H2,1-12H3/b14-13+,18-15+,23-16+,24-20+,25-17+,33-21-
InChIKeyWBIBKAVFMLENTO-KSJQHTBXSA-N
XLogP6.83
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.92
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3Z,5E,11E,13E)-16-[4-[6-[(2E,4E)-hexa-2,4-dien-2-yl]-2-hydroxy-4,5-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,11E,13E)-16-[4-[6-[(2E,4E)-hexa-2,4-dien-2-yl]-2-hydroxy-4,5-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The IUPAC name of (3Z,5E,11E,13E)-16-[4-[6-[(2E,4E)-hexa-2,4-dien-2-yl]-2-hydroxy-4,5-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 58861032) is (3Z,5E,11E,13E)-16-[4-[6-[(2E,4E)-hexa-2,4-dien-2-yl]-2-hydroxy-4,5-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.
What is the SMILES notation for (3Z,5E,11E,13E)-16-[4-[6-[(2E,4E)-hexa-2,4-dien-2-yl]-2-hydroxy-4,5-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The canonical SMILES for (3Z,5E,11E,13E)-16-[4-[6-[(2E,4E)-hexa-2,4-dien-2-yl]-2-hydroxy-4,5-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is C/C=C/C=C(\C)C1OC(O)(C(C)C(O)C(C)C2OC(=O)/C(OC)=C/C(C)=C/C(C)C(O)C(C)C/C(C)=C/C=C/C2OC)CC(C)C1C.
What is the InChIKey of (3Z,5E,11E,13E)-16-[4-[6-[(2E,4E)-hexa-2,4-dien-2-yl]-2-hydroxy-4,5-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The InChIKey is WBIBKAVFMLENTO-KSJQHTBXSA-N. The full InChI is InChI=1S/C39H62O8/c1-13-14-17-25(4)36-29(8)28(7)22-39(43,47-36)31(10)35(41)30(9)37-32(44-11)18-15-16-23(2)19-26(5)34(40)27(6)20-24(3)21-33(45-12)38(42)46-37/h13-18,20-21,26-32,34-37,40-41,43H,19,22H2,1-12H3/b14-13+,18-15+,23-16+,24-20+,25-17+,33-21-.
What are the key properties of (3Z,5E,11E,13E)-16-[4-[6-[(2E,4E)-hexa-2,4-dien-2-yl]-2-hydroxy-4,5-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
(3Z,5E,11E,13E)-16-[4-[6-[(2E,4E)-hexa-2,4-dien-2-yl]-2-hydroxy-4,5-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 658.92 g/mol, XLogP of 6.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,11E,13E)-16-[4-[6-[(2E,4E)-hexa-2,4-dien-2-yl]-2-hydroxy-4,5-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 58861032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).