[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-cyclopropyl-2-[2-[(3S)-3,4-diamino-4-oxobutanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

C46H61N3O18 — CID 91422672

IUPAC[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-cyclopropyl-2-[2-[(3S)-3,4-diamino-4-oxobutanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](OC(=O)[C@H](OC(=O)COC(=O)C[C@H](N)C(N)=O)[C@@H](NC(=O)OC(C)(C)C)C4CC4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C46H61N3O18/c1-21-26(63-40(58)34(32(23-14-15-23)49-41(59)67-42(3,4)5)64-30(53)19-61-29(52)16-25(47)38(48)56)18-46(60)37(65-39(57)24-12-10-9-11-13-24)35-44(8,36(55)33(54)31(21)43(46,6)7)27(51)17-28-45(35,20-62-28)66-22(2)50/h9-13,21,23,25-28,31-32,34-35,37,51,60H,14-20,47H2,1-8H3,(H2,48,56)(H,49,59)/t21?,25-,26-,27-,28+,31?,32-,34+,35-,37-,44+,45-,46+/m0/s1
InChIKeyFANHARFVMNTJAY-OZDFHGDRSA-N
MW944.00 g/mol
LogP0.74
Rot. Bonds14

About [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-cyclopropyl-2-[2-[(3S)-3,4-diamino-4-oxobutanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-cyclopropyl-2-[2-[(3S)-3,4-diamino-4-oxobutanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (PubChem CID 91422672) has the molecular formula C46H61N3O18 and a molecular weight of 944.00 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-cyclopropyl-2-[2-[(3S)-3,4-diamino-4-oxobutanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-cyclopropyl-2-[2-[(3S)-3,4-diamino-4-oxobutanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
PubChem CID91422672
Molecular FormulaC46H61N3O18
Molecular Weight944.00 g/mol
Exact Mass943.40
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-cyclopropyl-2-[2-[(3S)-3,4-diamino-4-oxobutanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](OC(=O)[C@H](OC(=O)COC(=O)C[C@H](N)C(N)=O)[C@@H](NC(=O)OC(C)(C)C)C4CC4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C46H61N3O18/c1-21-26(63-40(58)34(32(23-14-15-23)49-41(59)67-42(3,4)5)64-30(53)19-61-29(52)16-25(47)38(48)56)18-46(60)37(65-39(57)24-12-10-9-11-13-24)35-44(8,36(55)33(54)31(21)43(46,6)7)27(51)17-28-45(35,20-62-28)66-22(2)50/h9-13,21,23,25-28,31-32,34-35,37,51,60H,14-20,47H2,1-8H3,(H2,48,56)(H,49,59)/t21?,25-,26-,27-,28+,31?,32-,34+,35-,37-,44+,45-,46+/m0/s1
InChIKeyFANHARFVMNTJAY-OZDFHGDRSA-N
XLogP0.74
TPSA322.77 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.00
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-cyclopropyl-2-[2-[(3S)-3,4-diamino-4-oxobutanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminoacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 123158428
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 90699939
[(1S,4S,7R,9S,10S)-4-acetyloxy-15-[2-(5-bromopentanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 123998892
[(1S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-[3-(phenylmethoxycarbonylamino)propanoyloxy]acetyl]oxypropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 91233793
[(1S,2S,3R,4S,7R,9R,10S,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 91180070
[(1S,2S,3S,4S,7S,9S,10S,15R)-4-acetyloxy-15-[(2R,3S)-2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 123261026
[(1S,2S,3R,4S,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-[2-[[4-methyl-2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 91010709
[4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 123337747
[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 123215167
[(1S,2S,4S,9R,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 90907276
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11,12-dioxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 91066332
[(1S,2S,3R,4R,7R,9S,10S,15S)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-cyclopropyl-2-[2-[(3S)-3,4-diamino-4-oxobutanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-cyclopropyl-2-[2-[(3S)-3,4-diamino-4-oxobutanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (CID 91422672) is [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-cyclopropyl-2-[2-[(3S)-3,4-diamino-4-oxobutanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-cyclopropyl-2-[2-[(3S)-3,4-diamino-4-oxobutanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-cyclopropyl-2-[2-[(3S)-3,4-diamino-4-oxobutanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](OC(=O)[C@H](OC(=O)COC(=O)C[C@H](N)C(N)=O)[C@@H](NC(=O)OC(C)(C)C)C4CC4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-cyclopropyl-2-[2-[(3S)-3,4-diamino-4-oxobutanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
The InChIKey is FANHARFVMNTJAY-OZDFHGDRSA-N. The full InChI is InChI=1S/C46H61N3O18/c1-21-26(63-40(58)34(32(23-14-15-23)49-41(59)67-42(3,4)5)64-30(53)19-61-29(52)16-25(47)38(48)56)18-46(60)37(65-39(57)24-12-10-9-11-13-24)35-44(8,36(55)33(54)31(21)43(46,6)7)27(51)17-28-45(35,20-62-28)66-22(2)50/h9-13,21,23,25-28,31-32,34-35,37,51,60H,14-20,47H2,1-8H3,(H2,48,56)(H,49,59)/t21?,25-,26-,27-,28+,31?,32-,34+,35-,37-,44+,45-,46+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-cyclopropyl-2-[2-[(3S)-3,4-diamino-4-oxobutanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-cyclopropyl-2-[2-[(3S)-3,4-diamino-4-oxobutanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate has a molecular weight of 944.00 g/mol, XLogP of 0.74, 14 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-cyclopropyl-2-[2-[(3S)-3,4-diamino-4-oxobutanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is sourced from PubChem (CID 91422672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).