[(9Z)-8-acetyloxy-7-(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate

C42H70O12 — CID 22185917

IUPAC[(9Z)-8-acetyloxy-7-(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate
SMILESCCOCC(=O)OC1CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C\C(C)C(/C(C)=C/C=C/C(C)CC2OC2C(C)C(CC)OC(C)OCC)OC(=O)C1
InChIInChI=1S/C42H70O12/c1-13-35(50-32(10)47-15-3)30(8)41-36(52-41)24-27(5)18-17-19-28(6)40-29(7)20-21-37(49-31(9)43)42(12,54-33(11)48-16-4)23-22-34(25-38(44)53-40)51-39(45)26-46-14-2/h17-21,27,29-30,32-37,40-41H,13-16,22-26H2,1-12H3/b18-17+,21-20-,28-19+
InChIKeyXKEYRNJYAVYLNN-PLANFYQZSA-N
MW767.01 g/mol
LogP7.42
Rot. Bonds21

About [(9Z)-8-acetyloxy-7-(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate

[(9Z)-8-acetyloxy-7-(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate (PubChem CID 22185917) has the molecular formula C42H70O12 and a molecular weight of 767.01 g/mol. Its IUPAC name is [(9Z)-8-acetyloxy-7-(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate.

Molecular Properties

Compound Name[(9Z)-8-acetyloxy-7-(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate
PubChem CID22185917
Molecular FormulaC42H70O12
Molecular Weight767.01 g/mol
Exact Mass766.49
IUPAC Name[(9Z)-8-acetyloxy-7-(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate
SMILESCCOCC(=O)OC1CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C\C(C)C(/C(C)=C/C=C/C(C)CC2OC2C(C)C(CC)OC(C)OCC)OC(=O)C1
InChIInChI=1S/C42H70O12/c1-13-35(50-32(10)47-15-3)30(8)41-36(52-41)24-27(5)18-17-19-28(6)40-29(7)20-21-37(49-31(9)43)42(12,54-33(11)48-16-4)23-22-34(25-38(44)53-40)51-39(45)26-46-14-2/h17-21,27,29-30,32-37,40-41H,13-16,22-26H2,1-12H3/b18-17+,21-20-,28-19+
InChIKeyXKEYRNJYAVYLNN-PLANFYQZSA-N
XLogP7.42
TPSA137.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.01
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(9Z)-8-acetyloxy-7-(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate with MolForge

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Related Compounds

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CID 71492018
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 71494526
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
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CID 73349193
[(4R,7R,8S,9E,11S,12S)-8-acetyloxy-12-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate
CID 73352270
FD-895
CID 9915974
3,4,5-Trihydroxy-6-[2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid
CID 85071523
[7,10-Dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 90909513

Frequently Asked Questions

What is the IUPAC name of [(9Z)-8-acetyloxy-7-(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate?
The IUPAC name of [(9Z)-8-acetyloxy-7-(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate (CID 22185917) is [(9Z)-8-acetyloxy-7-(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate.
What is the SMILES notation for [(9Z)-8-acetyloxy-7-(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate?
The canonical SMILES for [(9Z)-8-acetyloxy-7-(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate is CCOCC(=O)OC1CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C\C(C)C(/C(C)=C/C=C/C(C)CC2OC2C(C)C(CC)OC(C)OCC)OC(=O)C1.
What is the InChIKey of [(9Z)-8-acetyloxy-7-(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate?
The InChIKey is XKEYRNJYAVYLNN-PLANFYQZSA-N. The full InChI is InChI=1S/C42H70O12/c1-13-35(50-32(10)47-15-3)30(8)41-36(52-41)24-27(5)18-17-19-28(6)40-29(7)20-21-37(49-31(9)43)42(12,54-33(11)48-16-4)23-22-34(25-38(44)53-40)51-39(45)26-46-14-2/h17-21,27,29-30,32-37,40-41H,13-16,22-26H2,1-12H3/b18-17+,21-20-,28-19+.
What are the key properties of [(9Z)-8-acetyloxy-7-(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate?
[(9Z)-8-acetyloxy-7-(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate has a molecular weight of 767.01 g/mol, XLogP of 7.42, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z)-8-acetyloxy-7-(1-ethoxyethoxy)-12-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2-ethoxyacetate is sourced from PubChem (CID 22185917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).