[(3S,4Z,6Z,10S,12E)-2-[(2E,4E)-6-[(2S,4S)-4-acetyloxy-2-ethyl-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-8-yl] acetate

C39H58O10 — CID 121299654

IUPAC[(3S,4Z,6Z,10S,12E)-2-[(2E,4E)-6-[(2S,4S)-4-acetyloxy-2-ethyl-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-8-yl] acetate
SMILESCC[C@@H]1OC(=O)C[C@](C/C=C/C=C(\C)C2OC(=O)CC/C=C(\C)C(C)[C@H](OCOC)C(C)C(OC(C)=O)/C=C\C=C/[C@@H]2C)(OC(C)=O)C1C
InChIInChI=1S/C39H58O10/c1-11-33-30(7)39(49-32(9)41,23-36(43)47-33)22-15-14-18-27(4)37-26(3)17-12-13-20-34(46-31(8)40)29(6)38(45-24-44-10)28(5)25(2)19-16-21-35(42)48-37/h12-15,17-20,26,28-30,33-34,37-38H,11,16,21-24H2,1-10H3/b15-14+,17-12-,20-13-,25-19+,27-18+/t26-,28?,29?,30?,33-,34?,37?,38-,39-/m0/s1
InChIKeyCJMXLUPRVZHKIK-YFMBJJKOSA-N
MW686.88 g/mol
LogP7.14
Rot. Bonds10

About [(3S,4Z,6Z,10S,12E)-2-[(2E,4E)-6-[(2S,4S)-4-acetyloxy-2-ethyl-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-8-yl] acetate

[(3S,4Z,6Z,10S,12E)-2-[(2E,4E)-6-[(2S,4S)-4-acetyloxy-2-ethyl-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-8-yl] acetate (PubChem CID 121299654) has the molecular formula C39H58O10 and a molecular weight of 686.88 g/mol. Its IUPAC name is [(3S,4Z,6Z,10S,12E)-2-[(2E,4E)-6-[(2S,4S)-4-acetyloxy-2-ethyl-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-8-yl] acetate.

Molecular Properties

Compound Name[(3S,4Z,6Z,10S,12E)-2-[(2E,4E)-6-[(2S,4S)-4-acetyloxy-2-ethyl-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-8-yl] acetate
PubChem CID121299654
Molecular FormulaC39H58O10
Molecular Weight686.88 g/mol
Exact Mass686.40
IUPAC Name[(3S,4Z,6Z,10S,12E)-2-[(2E,4E)-6-[(2S,4S)-4-acetyloxy-2-ethyl-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-8-yl] acetate
SMILESCC[C@@H]1OC(=O)C[C@](C/C=C/C=C(\C)C2OC(=O)CC/C=C(\C)C(C)[C@H](OCOC)C(C)C(OC(C)=O)/C=C\C=C/[C@@H]2C)(OC(C)=O)C1C
InChIInChI=1S/C39H58O10/c1-11-33-30(7)39(49-32(9)41,23-36(43)47-33)22-15-14-18-27(4)37-26(3)17-12-13-20-34(46-31(8)40)29(6)38(45-24-44-10)28(5)25(2)19-16-21-35(42)48-37/h12-15,17-20,26,28-30,33-34,37-38H,11,16,21-24H2,1-10H3/b15-14+,17-12-,20-13-,25-19+,27-18+/t26-,28?,29?,30?,33-,34?,37?,38-,39-/m0/s1
InChIKeyCJMXLUPRVZHKIK-YFMBJJKOSA-N
XLogP7.14
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.88
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3S,4Z,6Z,10S,12E)-2-[(2E,4E)-6-[(2S,4S)-4-acetyloxy-2-ethyl-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4Z,6Z,10S,12E)-2-[(2E,4E)-6-[(2S,4S)-4-acetyloxy-2-ethyl-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-8-yl] acetate?
The IUPAC name of [(3S,4Z,6Z,10S,12E)-2-[(2E,4E)-6-[(2S,4S)-4-acetyloxy-2-ethyl-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-8-yl] acetate (CID 121299654) is [(3S,4Z,6Z,10S,12E)-2-[(2E,4E)-6-[(2S,4S)-4-acetyloxy-2-ethyl-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-8-yl] acetate.
What is the SMILES notation for [(3S,4Z,6Z,10S,12E)-2-[(2E,4E)-6-[(2S,4S)-4-acetyloxy-2-ethyl-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-8-yl] acetate?
The canonical SMILES for [(3S,4Z,6Z,10S,12E)-2-[(2E,4E)-6-[(2S,4S)-4-acetyloxy-2-ethyl-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-8-yl] acetate is CC[C@@H]1OC(=O)C[C@](C/C=C/C=C(\C)C2OC(=O)CC/C=C(\C)C(C)[C@H](OCOC)C(C)C(OC(C)=O)/C=C\C=C/[C@@H]2C)(OC(C)=O)C1C.
What is the InChIKey of [(3S,4Z,6Z,10S,12E)-2-[(2E,4E)-6-[(2S,4S)-4-acetyloxy-2-ethyl-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-8-yl] acetate?
The InChIKey is CJMXLUPRVZHKIK-YFMBJJKOSA-N. The full InChI is InChI=1S/C39H58O10/c1-11-33-30(7)39(49-32(9)41,23-36(43)47-33)22-15-14-18-27(4)37-26(3)17-12-13-20-34(46-31(8)40)29(6)38(45-24-44-10)28(5)25(2)19-16-21-35(42)48-37/h12-15,17-20,26,28-30,33-34,37-38H,11,16,21-24H2,1-10H3/b15-14+,17-12-,20-13-,25-19+,27-18+/t26-,28?,29?,30?,33-,34?,37?,38-,39-/m0/s1.
What are the key properties of [(3S,4Z,6Z,10S,12E)-2-[(2E,4E)-6-[(2S,4S)-4-acetyloxy-2-ethyl-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-8-yl] acetate?
[(3S,4Z,6Z,10S,12E)-2-[(2E,4E)-6-[(2S,4S)-4-acetyloxy-2-ethyl-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-8-yl] acetate has a molecular weight of 686.88 g/mol, XLogP of 7.14, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4Z,6Z,10S,12E)-2-[(2E,4E)-6-[(2S,4S)-4-acetyloxy-2-ethyl-3-methyl-6-oxooxan-4-yl]hexa-2,4-dien-2-yl]-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-8-yl] acetate is sourced from PubChem (CID 121299654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).