[(1S,2S,3R,4S,6S,7S,9R,12S)-9-acetyloxy-4-(acetyloxymethyl)-1,4-dihydroxy-6-(2-hydroxyethyl)-12-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-7,11,14,14-tetramethyl-8-oxo-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-2-yl] benzoate

C43H61NO16 — CID 25140249

IUPAC[(1S,2S,3R,4S,6S,7S,9R,12S)-9-acetyloxy-4-(acetyloxymethyl)-1,4-dihydroxy-6-(2-hydroxyethyl)-12-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-7,11,14,14-tetramethyl-8-oxo-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-2-yl] benzoate
SMILESCC(=O)OC[C@@]1(O)O[C@@H](CCO)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C
InChIInChI=1S/C43H61NO16/c1-22(2)19-27(44-38(52)60-39(6,7)8)31(48)37(51)57-28-20-42(53)35(58-36(50)26-15-13-12-14-16-26)33-41(11,29(17-18-45)59-43(33,54)21-55-24(4)46)34(49)32(56-25(5)47)30(23(28)3)40(42,9)10/h12-16,22,27-29,31-33,35,45,48,53-54H,17-21H2,1-11H3,(H,44,52)/t27-,28+,29+,31-,32-,33+,35+,41-,42-,43-/m1/s1
InChIKeyHAYAFIAQKQKVGM-VYTDVTTCSA-N
MW847.95 g/mol
LogP3.07
Rot. Bonds13

About [(1S,2S,3R,4S,6S,7S,9R,12S)-9-acetyloxy-4-(acetyloxymethyl)-1,4-dihydroxy-6-(2-hydroxyethyl)-12-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-7,11,14,14-tetramethyl-8-oxo-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-2-yl] benzoate

[(1S,2S,3R,4S,6S,7S,9R,12S)-9-acetyloxy-4-(acetyloxymethyl)-1,4-dihydroxy-6-(2-hydroxyethyl)-12-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-7,11,14,14-tetramethyl-8-oxo-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-2-yl] benzoate (PubChem CID 25140249) has the molecular formula C43H61NO16 and a molecular weight of 847.95 g/mol. Its IUPAC name is [(1S,2S,3R,4S,6S,7S,9R,12S)-9-acetyloxy-4-(acetyloxymethyl)-1,4-dihydroxy-6-(2-hydroxyethyl)-12-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-7,11,14,14-tetramethyl-8-oxo-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,6S,7S,9R,12S)-9-acetyloxy-4-(acetyloxymethyl)-1,4-dihydroxy-6-(2-hydroxyethyl)-12-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-7,11,14,14-tetramethyl-8-oxo-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-2-yl] benzoate
PubChem CID25140249
Molecular FormulaC43H61NO16
Molecular Weight847.95 g/mol
Exact Mass847.40
IUPAC Name[(1S,2S,3R,4S,6S,7S,9R,12S)-9-acetyloxy-4-(acetyloxymethyl)-1,4-dihydroxy-6-(2-hydroxyethyl)-12-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-7,11,14,14-tetramethyl-8-oxo-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-2-yl] benzoate
SMILESCC(=O)OC[C@@]1(O)O[C@@H](CCO)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C
InChIInChI=1S/C43H61NO16/c1-22(2)19-27(44-38(52)60-39(6,7)8)31(48)37(51)57-28-20-42(53)35(58-36(50)26-15-13-12-14-16-26)33-41(11,29(17-18-45)59-43(33,54)21-55-24(4)46)34(49)32(56-25(5)47)30(23(28)3)40(42,9)10/h12-16,22,27-29,31-33,35,45,48,53-54H,17-21H2,1-11H3,(H,44,52)/t27-,28+,29+,31-,32-,33+,35+,41-,42-,43-/m1/s1
InChIKeyHAYAFIAQKQKVGM-VYTDVTTCSA-N
XLogP3.07
TPSA250.75 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.95
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,6S,7S,9R,12S)-9-acetyloxy-4-(acetyloxymethyl)-1,4-dihydroxy-6-(2-hydroxyethyl)-12-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-7,11,14,14-tetramethyl-8-oxo-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-2-yl] benzoate with MolForge

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Related Compounds

[3-[3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5-dihydroxy-9-[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
CID 75020721
[(1S,2S,3R,4E,9S)-5-acetyloxy-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
CID 11366391
[(6R,9S)-6-acetyloxy-3-(acetyloxymethyl)-1-hydroxy-9-[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-[1-(1-hydroxyprop-2-enoxy)-2-(oxetan-2-yl)ethyl]-4,8,11,11-tetramethyl-2-bicyclo[5.3.1]undec-7-enyl] benzoate
CID 146946757
[(1S,2S,3R,4R,7S,9R,10S,12R,15S)-4,12-diacetyloxy-8-fluoro-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-5-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 121262852
[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-4-(cyclopropanecarbonyl)-1,9-dihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 44538857
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10876685
[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 18390859
[(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)-2,12-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
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-methylpiperazine-1-carboxylate
CID 42621910
[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 58595725
[(1S,4S,11R)-4,13-diacetyloxy-1-hydroxy-16-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 146157414

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,6S,7S,9R,12S)-9-acetyloxy-4-(acetyloxymethyl)-1,4-dihydroxy-6-(2-hydroxyethyl)-12-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-7,11,14,14-tetramethyl-8-oxo-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,6S,7S,9R,12S)-9-acetyloxy-4-(acetyloxymethyl)-1,4-dihydroxy-6-(2-hydroxyethyl)-12-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-7,11,14,14-tetramethyl-8-oxo-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-2-yl] benzoate (CID 25140249) is [(1S,2S,3R,4S,6S,7S,9R,12S)-9-acetyloxy-4-(acetyloxymethyl)-1,4-dihydroxy-6-(2-hydroxyethyl)-12-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-7,11,14,14-tetramethyl-8-oxo-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,6S,7S,9R,12S)-9-acetyloxy-4-(acetyloxymethyl)-1,4-dihydroxy-6-(2-hydroxyethyl)-12-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-7,11,14,14-tetramethyl-8-oxo-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,6S,7S,9R,12S)-9-acetyloxy-4-(acetyloxymethyl)-1,4-dihydroxy-6-(2-hydroxyethyl)-12-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-7,11,14,14-tetramethyl-8-oxo-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-2-yl] benzoate is CC(=O)OC[C@@]1(O)O[C@@H](CCO)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C.
What is the InChIKey of [(1S,2S,3R,4S,6S,7S,9R,12S)-9-acetyloxy-4-(acetyloxymethyl)-1,4-dihydroxy-6-(2-hydroxyethyl)-12-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-7,11,14,14-tetramethyl-8-oxo-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-2-yl] benzoate?
The InChIKey is HAYAFIAQKQKVGM-VYTDVTTCSA-N. The full InChI is InChI=1S/C43H61NO16/c1-22(2)19-27(44-38(52)60-39(6,7)8)31(48)37(51)57-28-20-42(53)35(58-36(50)26-15-13-12-14-16-26)33-41(11,29(17-18-45)59-43(33,54)21-55-24(4)46)34(49)32(56-25(5)47)30(23(28)3)40(42,9)10/h12-16,22,27-29,31-33,35,45,48,53-54H,17-21H2,1-11H3,(H,44,52)/t27-,28+,29+,31-,32-,33+,35+,41-,42-,43-/m1/s1.
What are the key properties of [(1S,2S,3R,4S,6S,7S,9R,12S)-9-acetyloxy-4-(acetyloxymethyl)-1,4-dihydroxy-6-(2-hydroxyethyl)-12-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-7,11,14,14-tetramethyl-8-oxo-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-2-yl] benzoate?
[(1S,2S,3R,4S,6S,7S,9R,12S)-9-acetyloxy-4-(acetyloxymethyl)-1,4-dihydroxy-6-(2-hydroxyethyl)-12-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-7,11,14,14-tetramethyl-8-oxo-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-2-yl] benzoate has a molecular weight of 847.95 g/mol, XLogP of 3.07, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,6S,7S,9R,12S)-9-acetyloxy-4-(acetyloxymethyl)-1,4-dihydroxy-6-(2-hydroxyethyl)-12-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-7,11,14,14-tetramethyl-8-oxo-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-2-yl] benzoate is sourced from PubChem (CID 25140249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).