[(1R,2S,5S,8R,9R,17S)-8-acetyloxy-15-(2-acetyloxyethoxy)-11-ethenyl-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,8,17-trimethyl-10,12-dioxatetracyclo[7.7.1.03,7.013,17]heptadec-6-en-5-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C41H65NO14 — CID 134427536

IUPAC[(1R,2S,5S,8R,9R,17S)-8-acetyloxy-15-(2-acetyloxyethoxy)-11-ethenyl-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,8,17-trimethyl-10,12-dioxatetracyclo[7.7.1.03,7.013,17]heptadec-6-en-5-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC=CC1OC2CC(OCCOC(C)=O)C[C@H]3[C@H](O)C4(C(C)(C)O)C[C@H](OC(=O)C(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C4[C@@](C)(OC(C)=O)[C@H](O1)[C@]23C
InChIInChI=1S/C41H65NO14/c1-14-30-53-29-19-25(51-16-15-50-23(5)43)18-26-33(46)41(38(10,11)49)20-28(22(4)32(41)40(13,55-24(6)44)35(54-30)39(26,29)12)52-34(47)31(45)27(17-21(2)3)42-36(48)56-37(7,8)9/h14,21,25-31,33,35,45-46,49H,1,15-20H2,2-13H3,(H,42,48)/t25?,26-,27-,28-,29?,30?,31?,33-,35+,39-,40+,41?/m0/s1
InChIKeyWSGNSZYMSRRQDO-ASUFIDRESA-N
MW795.96 g/mol
LogP4.03
Rot. Bonds13

About [(1R,2S,5S,8R,9R,17S)-8-acetyloxy-15-(2-acetyloxyethoxy)-11-ethenyl-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,8,17-trimethyl-10,12-dioxatetracyclo[7.7.1.03,7.013,17]heptadec-6-en-5-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

[(1R,2S,5S,8R,9R,17S)-8-acetyloxy-15-(2-acetyloxyethoxy)-11-ethenyl-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,8,17-trimethyl-10,12-dioxatetracyclo[7.7.1.03,7.013,17]heptadec-6-en-5-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 134427536) has the molecular formula C41H65NO14 and a molecular weight of 795.96 g/mol. Its IUPAC name is [(1R,2S,5S,8R,9R,17S)-8-acetyloxy-15-(2-acetyloxyethoxy)-11-ethenyl-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,8,17-trimethyl-10,12-dioxatetracyclo[7.7.1.03,7.013,17]heptadec-6-en-5-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name[(1R,2S,5S,8R,9R,17S)-8-acetyloxy-15-(2-acetyloxyethoxy)-11-ethenyl-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,8,17-trimethyl-10,12-dioxatetracyclo[7.7.1.03,7.013,17]heptadec-6-en-5-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID134427536
Molecular FormulaC41H65NO14
Molecular Weight795.96 g/mol
Exact Mass795.44
IUPAC Name[(1R,2S,5S,8R,9R,17S)-8-acetyloxy-15-(2-acetyloxyethoxy)-11-ethenyl-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,8,17-trimethyl-10,12-dioxatetracyclo[7.7.1.03,7.013,17]heptadec-6-en-5-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC=CC1OC2CC(OCCOC(C)=O)C[C@H]3[C@H](O)C4(C(C)(C)O)C[C@H](OC(=O)C(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C4[C@@](C)(OC(C)=O)[C@H](O1)[C@]23C
InChIInChI=1S/C41H65NO14/c1-14-30-53-29-19-25(51-16-15-50-23(5)43)18-26-33(46)41(38(10,11)49)20-28(22(4)32(41)40(13,55-24(6)44)35(54-30)39(26,29)12)52-34(47)31(45)27(17-21(2)3)42-36(48)56-37(7,8)9/h14,21,25-31,33,35,45-46,49H,1,15-20H2,2-13H3,(H,42,48)/t25?,26-,27-,28-,29?,30?,31?,33-,35+,39-,40+,41?/m0/s1
InChIKeyWSGNSZYMSRRQDO-ASUFIDRESA-N
XLogP4.03
TPSA205.61 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.96
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1R,2S,5S,8R,9R,17S)-8-acetyloxy-15-(2-acetyloxyethoxy)-11-ethenyl-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,8,17-trimethyl-10,12-dioxatetracyclo[7.7.1.03,7.013,17]heptadec-6-en-5-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate with MolForge

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Related Compounds

[(1R,3S,5S,7R,10S,11S,12S,14S,17S,18S)-17-acetyloxy-3-ethenyl-11-hydroxy-7-(hydroxymethyl)-12-(2-hydroxypropan-2-yl)-15,18-dimethyl-2,4,8-trioxatetracyclo[8.7.1.05,18.012,16]octadec-15-en-14-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 137496349
[(1R,2R,5R,7S,9S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-2-(acetyloxymethyl)-9-ethenyl-18-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 130470788
[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-9-ethenyl-2,18-dihydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 166912971
[(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
[(1R,2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-9-ethenyl-2,18-dihydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-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 134597215
[(1R,2R,5R,7S,11S,12S,15S,17R,18S,19S)-9-ethenyl-17-(2-hydroxypropan-2-yl)-2,12,14,18,19-pentamethyl-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 58291133
[(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
[(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,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)-2,12-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
[(1R,2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-hydroxy-15-[(2R)-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 59786810
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,8R,9R,17S)-8-acetyloxy-15-(2-acetyloxyethoxy)-11-ethenyl-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,8,17-trimethyl-10,12-dioxatetracyclo[7.7.1.03,7.013,17]heptadec-6-en-5-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of [(1R,2S,5S,8R,9R,17S)-8-acetyloxy-15-(2-acetyloxyethoxy)-11-ethenyl-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,8,17-trimethyl-10,12-dioxatetracyclo[7.7.1.03,7.013,17]heptadec-6-en-5-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 134427536) is [(1R,2S,5S,8R,9R,17S)-8-acetyloxy-15-(2-acetyloxyethoxy)-11-ethenyl-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,8,17-trimethyl-10,12-dioxatetracyclo[7.7.1.03,7.013,17]heptadec-6-en-5-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for [(1R,2S,5S,8R,9R,17S)-8-acetyloxy-15-(2-acetyloxyethoxy)-11-ethenyl-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,8,17-trimethyl-10,12-dioxatetracyclo[7.7.1.03,7.013,17]heptadec-6-en-5-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for [(1R,2S,5S,8R,9R,17S)-8-acetyloxy-15-(2-acetyloxyethoxy)-11-ethenyl-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,8,17-trimethyl-10,12-dioxatetracyclo[7.7.1.03,7.013,17]heptadec-6-en-5-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is C=CC1OC2CC(OCCOC(C)=O)C[C@H]3[C@H](O)C4(C(C)(C)O)C[C@H](OC(=O)C(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C4[C@@](C)(OC(C)=O)[C@H](O1)[C@]23C.
What is the InChIKey of [(1R,2S,5S,8R,9R,17S)-8-acetyloxy-15-(2-acetyloxyethoxy)-11-ethenyl-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,8,17-trimethyl-10,12-dioxatetracyclo[7.7.1.03,7.013,17]heptadec-6-en-5-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is WSGNSZYMSRRQDO-ASUFIDRESA-N. The full InChI is InChI=1S/C41H65NO14/c1-14-30-53-29-19-25(51-16-15-50-23(5)43)18-26-33(46)41(38(10,11)49)20-28(22(4)32(41)40(13,55-24(6)44)35(54-30)39(26,29)12)52-34(47)31(45)27(17-21(2)3)42-36(48)56-37(7,8)9/h14,21,25-31,33,35,45-46,49H,1,15-20H2,2-13H3,(H,42,48)/t25?,26-,27-,28-,29?,30?,31?,33-,35+,39-,40+,41?/m0/s1.
What are the key properties of [(1R,2S,5S,8R,9R,17S)-8-acetyloxy-15-(2-acetyloxyethoxy)-11-ethenyl-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,8,17-trimethyl-10,12-dioxatetracyclo[7.7.1.03,7.013,17]heptadec-6-en-5-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
[(1R,2S,5S,8R,9R,17S)-8-acetyloxy-15-(2-acetyloxyethoxy)-11-ethenyl-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,8,17-trimethyl-10,12-dioxatetracyclo[7.7.1.03,7.013,17]heptadec-6-en-5-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 795.96 g/mol, XLogP of 4.03, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,8R,9R,17S)-8-acetyloxy-15-(2-acetyloxyethoxy)-11-ethenyl-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,8,17-trimethyl-10,12-dioxatetracyclo[7.7.1.03,7.013,17]heptadec-6-en-5-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 134427536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).