(3E,5E,11E,13E)-16-[(E)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C35H56O7 — CID 72793803

IUPAC(3E,5E,11E,13E)-16-[(E)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCOC1/C=C/C=C(\C)CC(C)C(O)C(C)/C=C(C)/C=C(\C)C(=O)OC1C(C)C(O)C(C)C(=O)/C=C/C(C)C(O)C(C)C
InChIInChI=1S/C35H56O7/c1-20(2)31(37)23(5)15-16-29(36)27(9)33(39)28(10)34-30(41-11)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-26(8)35(40)42-34/h12-16,18-20,23-25,27-28,30-34,37-39H,17H2,1-11H3/b14-12+,16-15+,21-13+,22-18+,26-19+
InChIKeyPTZODBXYFQYQFX-HGYALMGGSA-N
MW588.83 g/mol
LogP5.76
Rot. Bonds9

About (3E,5E,11E,13E)-16-[(E)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3E,5E,11E,13E)-16-[(E)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 72793803) has the molecular formula C35H56O7 and a molecular weight of 588.83 g/mol. Its IUPAC name is (3E,5E,11E,13E)-16-[(E)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

Compound Name(3E,5E,11E,13E)-16-[(E)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
PubChem CID72793803
Molecular FormulaC35H56O7
Molecular Weight588.83 g/mol
Exact Mass588.40
IUPAC Name(3E,5E,11E,13E)-16-[(E)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCOC1/C=C/C=C(\C)CC(C)C(O)C(C)/C=C(C)/C=C(\C)C(=O)OC1C(C)C(O)C(C)C(=O)/C=C/C(C)C(O)C(C)C
InChIInChI=1S/C35H56O7/c1-20(2)31(37)23(5)15-16-29(36)27(9)33(39)28(10)34-30(41-11)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-26(8)35(40)42-34/h12-16,18-20,23-25,27-28,30-34,37-39H,17H2,1-11H3/b14-12+,16-15+,21-13+,22-18+,26-19+
InChIKeyPTZODBXYFQYQFX-HGYALMGGSA-N
XLogP5.76
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.83
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E,5E,11E,13E)-16-[(E)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,11E,13E)-16-[(E)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The IUPAC name of (3E,5E,11E,13E)-16-[(E)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 72793803) is (3E,5E,11E,13E)-16-[(E)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.
What is the SMILES notation for (3E,5E,11E,13E)-16-[(E)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The canonical SMILES for (3E,5E,11E,13E)-16-[(E)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is COC1/C=C/C=C(\C)CC(C)C(O)C(C)/C=C(C)/C=C(\C)C(=O)OC1C(C)C(O)C(C)C(=O)/C=C/C(C)C(O)C(C)C.
What is the InChIKey of (3E,5E,11E,13E)-16-[(E)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The InChIKey is PTZODBXYFQYQFX-HGYALMGGSA-N. The full InChI is InChI=1S/C35H56O7/c1-20(2)31(37)23(5)15-16-29(36)27(9)33(39)28(10)34-30(41-11)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-26(8)35(40)42-34/h12-16,18-20,23-25,27-28,30-34,37-39H,17H2,1-11H3/b14-12+,16-15+,21-13+,22-18+,26-19+.
What are the key properties of (3E,5E,11E,13E)-16-[(E)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
(3E,5E,11E,13E)-16-[(E)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 588.83 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,11E,13E)-16-[(E)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 72793803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).