[(2R,3S,4E,7R,9R,10R,11S,12S,13R)-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[[(2S,3R,6R)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate

C42H65ClO15 — CID 58166314

IUPAC[(2R,3S,4E,7R,9R,10R,11S,12S,13R)-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[[(2S,3R,6R)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C=C[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)CCl
InChIInChI=1S/C42H65ClO15/c1-15-31-40(10,58-32(46)21-43)18-22(2)34(47)23(3)19-41(11,49-13)36(57-39-30(53-28(8)44)17-16-24(4)51-39)25(5)35(26(6)38(48)55-31)56-33-20-42(12,50-14)37(27(7)52-33)54-29(9)45/h16-18,23-27,30-31,33,35-37,39H,15,19-21H2,1-14H3/b22-18+/t23-,24-,25+,26-,27+,30-,31-,33+,35+,36-,37+,39+,40+,41-,42-/m1/s1
InChIKeyPXBPAHZOOKMQQI-GQNIEBBPSA-N
MW845.42 g/mol
LogP5.56
Rot. Bonds11

About [(2R,3S,4E,7R,9R,10R,11S,12S,13R)-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[[(2S,3R,6R)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate

[(2R,3S,4E,7R,9R,10R,11S,12S,13R)-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[[(2S,3R,6R)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate (PubChem CID 58166314) has the molecular formula C42H65ClO15 and a molecular weight of 845.42 g/mol. Its IUPAC name is [(2R,3S,4E,7R,9R,10R,11S,12S,13R)-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[[(2S,3R,6R)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(2R,3S,4E,7R,9R,10R,11S,12S,13R)-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[[(2S,3R,6R)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate
PubChem CID58166314
Molecular FormulaC42H65ClO15
Molecular Weight845.42 g/mol
Exact Mass844.40
IUPAC Name[(2R,3S,4E,7R,9R,10R,11S,12S,13R)-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[[(2S,3R,6R)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C=C[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)CCl
InChIInChI=1S/C42H65ClO15/c1-15-31-40(10,58-32(46)21-43)18-22(2)34(47)23(3)19-41(11,49-13)36(57-39-30(53-28(8)44)17-16-24(4)51-39)25(5)35(26(6)38(48)55-31)56-33-20-42(12,50-14)37(27(7)52-33)54-29(9)45/h16-18,23-27,30-31,33,35-37,39H,15,19-21H2,1-14H3/b22-18+/t23-,24-,25+,26-,27+,30-,31-,33+,35+,36-,37+,39+,40+,41-,42-/m1/s1
InChIKeyPXBPAHZOOKMQQI-GQNIEBBPSA-N
XLogP5.56
TPSA177.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.42
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,4E,7R,9R,10R,11S,12S,13R)-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[[(2S,3R,6R)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4E,7R,9R,10R,11S,12S,13R)-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[[(2S,3R,6R)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate?
The IUPAC name of [(2R,3S,4E,7R,9R,10R,11S,12S,13R)-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[[(2S,3R,6R)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate (CID 58166314) is [(2R,3S,4E,7R,9R,10R,11S,12S,13R)-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[[(2S,3R,6R)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate.
What is the SMILES notation for [(2R,3S,4E,7R,9R,10R,11S,12S,13R)-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[[(2S,3R,6R)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate?
The canonical SMILES for [(2R,3S,4E,7R,9R,10R,11S,12S,13R)-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[[(2S,3R,6R)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C=C[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)CCl.
What is the InChIKey of [(2R,3S,4E,7R,9R,10R,11S,12S,13R)-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[[(2S,3R,6R)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate?
The InChIKey is PXBPAHZOOKMQQI-GQNIEBBPSA-N. The full InChI is InChI=1S/C42H65ClO15/c1-15-31-40(10,58-32(46)21-43)18-22(2)34(47)23(3)19-41(11,49-13)36(57-39-30(53-28(8)44)17-16-24(4)51-39)25(5)35(26(6)38(48)55-31)56-33-20-42(12,50-14)37(27(7)52-33)54-29(9)45/h16-18,23-27,30-31,33,35-37,39H,15,19-21H2,1-14H3/b22-18+/t23-,24-,25+,26-,27+,30-,31-,33+,35+,36-,37+,39+,40+,41-,42-/m1/s1.
What are the key properties of [(2R,3S,4E,7R,9R,10R,11S,12S,13R)-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[[(2S,3R,6R)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate?
[(2R,3S,4E,7R,9R,10R,11S,12S,13R)-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[[(2S,3R,6R)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate has a molecular weight of 845.42 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4E,7R,9R,10R,11S,12S,13R)-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[[(2S,3R,6R)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate is sourced from PubChem (CID 58166314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).