(5E,8S,11Z,13Z,15S)-16-[(E)-6-[(2S)-2-ethyl-3-methyl-6-oxo-2,3-dihydropyran-4-yl]hex-2-en-2-yl]-10-hydroxy-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,11,13-trien-2-one

C35H54O7 — CID 121299649

IUPAC(5E,8S,11Z,13Z,15S)-16-[(E)-6-[(2S)-2-ethyl-3-methyl-6-oxo-2,3-dihydropyran-4-yl]hex-2-en-2-yl]-10-hydroxy-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,11,13-trien-2-one
SMILESCC[C@@H]1OC(=O)C=C(CCC/C=C(\C)C2OC(=O)CC/C=C(\C)C(C)[C@H](OCOC)C(C)C(O)/C=C\C=C/[C@@H]2C)C1C
InChIInChI=1S/C35H54O7/c1-9-31-27(6)29(21-33(38)41-31)18-12-10-15-24(3)34-25(4)16-11-13-19-30(36)28(7)35(40-22-39-8)26(5)23(2)17-14-20-32(37)42-34/h11,13,15-17,19,21,25-28,30-31,34-36H,9-10,12,14,18,20,22H2,1-8H3/b16-11-,19-13-,23-17+,24-15+/t25-,26?,27?,28?,30?,31-,34?,35-/m0/s1
InChIKeyQECHADMNFDEHLX-JSVYRMKISA-N
MW586.81 g/mol
LogP7.02
Rot. Bonds9

About (5E,8S,11Z,13Z,15S)-16-[(E)-6-[(2S)-2-ethyl-3-methyl-6-oxo-2,3-dihydropyran-4-yl]hex-2-en-2-yl]-10-hydroxy-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,11,13-trien-2-one

(5E,8S,11Z,13Z,15S)-16-[(E)-6-[(2S)-2-ethyl-3-methyl-6-oxo-2,3-dihydropyran-4-yl]hex-2-en-2-yl]-10-hydroxy-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,11,13-trien-2-one (PubChem CID 121299649) has the molecular formula C35H54O7 and a molecular weight of 586.81 g/mol. Its IUPAC name is (5E,8S,11Z,13Z,15S)-16-[(E)-6-[(2S)-2-ethyl-3-methyl-6-oxo-2,3-dihydropyran-4-yl]hex-2-en-2-yl]-10-hydroxy-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,11,13-trien-2-one.

Molecular Properties

Compound Name(5E,8S,11Z,13Z,15S)-16-[(E)-6-[(2S)-2-ethyl-3-methyl-6-oxo-2,3-dihydropyran-4-yl]hex-2-en-2-yl]-10-hydroxy-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,11,13-trien-2-one
PubChem CID121299649
Molecular FormulaC35H54O7
Molecular Weight586.81 g/mol
Exact Mass586.39
IUPAC Name(5E,8S,11Z,13Z,15S)-16-[(E)-6-[(2S)-2-ethyl-3-methyl-6-oxo-2,3-dihydropyran-4-yl]hex-2-en-2-yl]-10-hydroxy-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,11,13-trien-2-one
SMILESCC[C@@H]1OC(=O)C=C(CCC/C=C(\C)C2OC(=O)CC/C=C(\C)C(C)[C@H](OCOC)C(C)C(O)/C=C\C=C/[C@@H]2C)C1C
InChIInChI=1S/C35H54O7/c1-9-31-27(6)29(21-33(38)41-31)18-12-10-15-24(3)34-25(4)16-11-13-19-30(36)28(7)35(40-22-39-8)26(5)23(2)17-14-20-32(37)42-34/h11,13,15-17,19,21,25-28,30-31,34-36H,9-10,12,14,18,20,22H2,1-8H3/b16-11-,19-13-,23-17+,24-15+/t25-,26?,27?,28?,30?,31-,34?,35-/m0/s1
InChIKeyQECHADMNFDEHLX-JSVYRMKISA-N
XLogP7.02
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5E,8S,11Z,13Z,15S)-16-[(E)-6-[(2S)-2-ethyl-3-methyl-6-oxo-2,3-dihydropyran-4-yl]hex-2-en-2-yl]-10-hydroxy-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,11,13-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E,8S,11Z,13Z,15S)-16-[(E)-6-[(2S)-2-ethyl-3-methyl-6-oxo-2,3-dihydropyran-4-yl]hex-2-en-2-yl]-10-hydroxy-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,11,13-trien-2-one?
The IUPAC name of (5E,8S,11Z,13Z,15S)-16-[(E)-6-[(2S)-2-ethyl-3-methyl-6-oxo-2,3-dihydropyran-4-yl]hex-2-en-2-yl]-10-hydroxy-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,11,13-trien-2-one (CID 121299649) is (5E,8S,11Z,13Z,15S)-16-[(E)-6-[(2S)-2-ethyl-3-methyl-6-oxo-2,3-dihydropyran-4-yl]hex-2-en-2-yl]-10-hydroxy-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,11,13-trien-2-one.
What is the SMILES notation for (5E,8S,11Z,13Z,15S)-16-[(E)-6-[(2S)-2-ethyl-3-methyl-6-oxo-2,3-dihydropyran-4-yl]hex-2-en-2-yl]-10-hydroxy-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,11,13-trien-2-one?
The canonical SMILES for (5E,8S,11Z,13Z,15S)-16-[(E)-6-[(2S)-2-ethyl-3-methyl-6-oxo-2,3-dihydropyran-4-yl]hex-2-en-2-yl]-10-hydroxy-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,11,13-trien-2-one is CC[C@@H]1OC(=O)C=C(CCC/C=C(\C)C2OC(=O)CC/C=C(\C)C(C)[C@H](OCOC)C(C)C(O)/C=C\C=C/[C@@H]2C)C1C.
What is the InChIKey of (5E,8S,11Z,13Z,15S)-16-[(E)-6-[(2S)-2-ethyl-3-methyl-6-oxo-2,3-dihydropyran-4-yl]hex-2-en-2-yl]-10-hydroxy-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,11,13-trien-2-one?
The InChIKey is QECHADMNFDEHLX-JSVYRMKISA-N. The full InChI is InChI=1S/C35H54O7/c1-9-31-27(6)29(21-33(38)41-31)18-12-10-15-24(3)34-25(4)16-11-13-19-30(36)28(7)35(40-22-39-8)26(5)23(2)17-14-20-32(37)42-34/h11,13,15-17,19,21,25-28,30-31,34-36H,9-10,12,14,18,20,22H2,1-8H3/b16-11-,19-13-,23-17+,24-15+/t25-,26?,27?,28?,30?,31-,34?,35-/m0/s1.
What are the key properties of (5E,8S,11Z,13Z,15S)-16-[(E)-6-[(2S)-2-ethyl-3-methyl-6-oxo-2,3-dihydropyran-4-yl]hex-2-en-2-yl]-10-hydroxy-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,11,13-trien-2-one?
(5E,8S,11Z,13Z,15S)-16-[(E)-6-[(2S)-2-ethyl-3-methyl-6-oxo-2,3-dihydropyran-4-yl]hex-2-en-2-yl]-10-hydroxy-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,11,13-trien-2-one has a molecular weight of 586.81 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8S,11Z,13Z,15S)-16-[(E)-6-[(2S)-2-ethyl-3-methyl-6-oxo-2,3-dihydropyran-4-yl]hex-2-en-2-yl]-10-hydroxy-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,11,13-trien-2-one is sourced from PubChem (CID 121299649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).