[(1R,2S,5S,8R,10S,11S,13R)-8,16-diacetyloxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-11-(1-methoxyprop-2-enoxy)-6,9,10-trimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate

C48H69NO15 — CID 166912881

IUPAC[(1R,2S,5S,8R,10S,11S,13R)-8,16-diacetyloxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-11-(1-methoxyprop-2-enoxy)-6,9,10-trimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
SMILESC=CC(OC)O[C@H]1C[C@H]2OCC2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)C3(C(C)(C)O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C3[C@H](OC(C)=O)C(C)[C@]12C
InChIInChI=1S/C48H69NO15/c1-15-35(57-14)61-33-22-34-48(24-58-34,63-29(7)51)39-40(62-41(53)30-19-17-16-18-20-30)47(45(11,12)56)23-32(26(4)36(47)38(59-28(6)50)27(5)46(33,39)13)60-42(54)37(52)31(21-25(2)3)49-43(55)64-44(8,9)10/h15-20,25,27,31-35,37-40,52,56H,1,21-24H2,2-14H3,(H,49,55)/t27?,31-,32-,33-,34+,35?,37+,38+,39-,40-,46+,47?,48?/m0/s1
InChIKeyMFCDOVPOLLDSAP-VNUUKPCKSA-N
MW900.07 g/mol
LogP5.75
Rot. Bonds15

About [(1R,2S,5S,8R,10S,11S,13R)-8,16-diacetyloxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-11-(1-methoxyprop-2-enoxy)-6,9,10-trimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate

[(1R,2S,5S,8R,10S,11S,13R)-8,16-diacetyloxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-11-(1-methoxyprop-2-enoxy)-6,9,10-trimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate (PubChem CID 166912881) has the molecular formula C48H69NO15 and a molecular weight of 900.07 g/mol. Its IUPAC name is [(1R,2S,5S,8R,10S,11S,13R)-8,16-diacetyloxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-11-(1-methoxyprop-2-enoxy)-6,9,10-trimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,5S,8R,10S,11S,13R)-8,16-diacetyloxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-11-(1-methoxyprop-2-enoxy)-6,9,10-trimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
PubChem CID166912881
Molecular FormulaC48H69NO15
Molecular Weight900.07 g/mol
Exact Mass899.47
IUPAC Name[(1R,2S,5S,8R,10S,11S,13R)-8,16-diacetyloxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-11-(1-methoxyprop-2-enoxy)-6,9,10-trimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
SMILESC=CC(OC)O[C@H]1C[C@H]2OCC2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)C3(C(C)(C)O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C3[C@H](OC(C)=O)C(C)[C@]12C
InChIInChI=1S/C48H69NO15/c1-15-35(57-14)61-33-22-34-48(24-58-34,63-29(7)51)39-40(62-41(53)30-19-17-16-18-20-30)47(45(11,12)56)23-32(26(4)36(47)38(59-28(6)50)27(5)46(33,39)13)60-42(54)37(52)31(21-25(2)3)49-43(55)64-44(8,9)10/h15-20,25,27,31-35,37-40,52,56H,1,21-24H2,2-14H3,(H,49,55)/t27?,31-,32-,33-,34+,35?,37+,38+,39-,40-,46+,47?,48?/m0/s1
InChIKeyMFCDOVPOLLDSAP-VNUUKPCKSA-N
XLogP5.75
TPSA211.68 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.07
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}

Analyze [(1R,2S,5S,8R,10S,11S,13R)-8,16-diacetyloxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-11-(1-methoxyprop-2-enoxy)-6,9,10-trimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate with MolForge

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Related Compounds

[(1R,5R,7S,11R,12S,15S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate
CID 174163705
[(2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-18-phenylmethoxy-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 168736550
[(2S,11R,12S,15S,18S)-2,12-diacetyloxy-9-ethenyl-17-hydroxy-15-[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
CID 153489248
[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
CID 11600422
[(1S,2R,3S,5S,8R,9R,10S,11R,13R,16S)-5,8,11,16-tetraacetyloxy-2-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate
CID 162881727
[(1S,2S,5R,7S,11S,12S,15S,17R,18S,19S)-2-acetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,18,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 58291092
[(1S,2R,3S,5S,8R,9R,10R,11R,13S,16S)-5,9,11,16-tetraacetyloxy-2-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
CID 162912170
[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,5,11,16-tetraacetyloxy-9-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
CID 10101751
[(1S,2S,4S,7R,10R,11R,12S,15S)-4,12-diacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxyhexanoyl]oxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 174163708
[5,9,16-triacetyloxy-2-benzoyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate
CID 162992072
[(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-2,9,11-trihydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 129014723
[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-hydroxy-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
CID 159083870

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,8R,10S,11S,13R)-8,16-diacetyloxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-11-(1-methoxyprop-2-enoxy)-6,9,10-trimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate?
The IUPAC name of [(1R,2S,5S,8R,10S,11S,13R)-8,16-diacetyloxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-11-(1-methoxyprop-2-enoxy)-6,9,10-trimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate (CID 166912881) is [(1R,2S,5S,8R,10S,11S,13R)-8,16-diacetyloxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-11-(1-methoxyprop-2-enoxy)-6,9,10-trimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate.
What is the SMILES notation for [(1R,2S,5S,8R,10S,11S,13R)-8,16-diacetyloxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-11-(1-methoxyprop-2-enoxy)-6,9,10-trimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate?
The canonical SMILES for [(1R,2S,5S,8R,10S,11S,13R)-8,16-diacetyloxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-11-(1-methoxyprop-2-enoxy)-6,9,10-trimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate is C=CC(OC)O[C@H]1C[C@H]2OCC2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)C3(C(C)(C)O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C3[C@H](OC(C)=O)C(C)[C@]12C.
What is the InChIKey of [(1R,2S,5S,8R,10S,11S,13R)-8,16-diacetyloxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-11-(1-methoxyprop-2-enoxy)-6,9,10-trimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate?
The InChIKey is MFCDOVPOLLDSAP-VNUUKPCKSA-N. The full InChI is InChI=1S/C48H69NO15/c1-15-35(57-14)61-33-22-34-48(24-58-34,63-29(7)51)39-40(62-41(53)30-19-17-16-18-20-30)47(45(11,12)56)23-32(26(4)36(47)38(59-28(6)50)27(5)46(33,39)13)60-42(54)37(52)31(21-25(2)3)49-43(55)64-44(8,9)10/h15-20,25,27,31-35,37-40,52,56H,1,21-24H2,2-14H3,(H,49,55)/t27?,31-,32-,33-,34+,35?,37+,38+,39-,40-,46+,47?,48?/m0/s1.
What are the key properties of [(1R,2S,5S,8R,10S,11S,13R)-8,16-diacetyloxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-11-(1-methoxyprop-2-enoxy)-6,9,10-trimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate?
[(1R,2S,5S,8R,10S,11S,13R)-8,16-diacetyloxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-11-(1-methoxyprop-2-enoxy)-6,9,10-trimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate has a molecular weight of 900.07 g/mol, XLogP of 5.75, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,8R,10S,11S,13R)-8,16-diacetyloxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-11-(1-methoxyprop-2-enoxy)-6,9,10-trimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate is sourced from PubChem (CID 166912881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).