[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-18-[(3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-8,16-dihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

C44H57NO15 — CID 59110927

IUPAC[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-18-[(3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-8,16-dihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)[C@@H]3OC(C)(C)O[C@@H]3C3=C(C)[C@@H](OC(=O)C(O)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C44H57NO15/c1-22-26(55-37(50)31(48)30(25-17-14-18-53-25)45-38(51)60-39(3,4)5)20-44(52)35(56-36(49)24-15-12-11-13-16-24)33-42(10,27(47)19-28-43(33,21-54-28)57-23(2)46)34-32(29(22)40(44,6)7)58-41(8,9)59-34/h11-18,26-28,30-35,47-48,52H,19-21H2,1-10H3,(H,45,51)/t26-,27-,28+,30-,31?,32+,33-,34+,35-,42+,43-,44+/m0/s1
InChIKeyAXBBQZPEAKLAPT-HSPUHLICSA-N
MW839.93 g/mol
LogP4.44
Rot. Bonds8

About [(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-18-[(3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-8,16-dihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-18-[(3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-8,16-dihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (PubChem CID 59110927) has the molecular formula C44H57NO15 and a molecular weight of 839.93 g/mol. Its IUPAC name is [(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-18-[(3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-8,16-dihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.

Molecular Properties

Compound Name[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-18-[(3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-8,16-dihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
PubChem CID59110927
Molecular FormulaC44H57NO15
Molecular Weight839.93 g/mol
Exact Mass839.37
IUPAC Name[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-18-[(3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-8,16-dihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)[C@@H]3OC(C)(C)O[C@@H]3C3=C(C)[C@@H](OC(=O)C(O)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C44H57NO15/c1-22-26(55-37(50)31(48)30(25-17-14-18-53-25)45-38(51)60-39(3,4)5)20-44(52)35(56-36(49)24-15-12-11-13-16-24)33-42(10,27(47)19-28-43(33,21-54-28)57-23(2)46)34-32(29(22)40(44,6)7)58-41(8,9)59-34/h11-18,26-28,30-35,47-48,52H,19-21H2,1-10H3,(H,45,51)/t26-,27-,28+,30-,31?,32+,33-,34+,35-,42+,43-,44+/m0/s1
InChIKeyAXBBQZPEAKLAPT-HSPUHLICSA-N
XLogP4.44
TPSA218.75 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.93
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-18-[(3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-8,16-dihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-12-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10290501
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-ethoxycarbonyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10312824
[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10079312
[(2S,6S,7S,8S,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-8,16-dihydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-7,19,20,20-tetramethyl-3,11-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 89234321
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,11-trihydroxy-15-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 123228771
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2-phenoxyacetyl)oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10306618
(13-acetyloxy-8,16-dihydroxy-18-methoxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl) benzoate
CID 20642951
[(1R,4S,10S)-4-acetyloxy-1,9,12-trihydroxy-15-[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 71296866
[(1S,2S,3R,4R,7R,9S,10R,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3R)-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 124937999
[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-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 59871199
[(1S,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-15-[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 59048606
[(1S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-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 118424892

Frequently Asked Questions

What is the IUPAC name of [(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-18-[(3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-8,16-dihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?
The IUPAC name of [(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-18-[(3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-8,16-dihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (CID 59110927) is [(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-18-[(3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-8,16-dihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.
What is the SMILES notation for [(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-18-[(3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-8,16-dihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?
The canonical SMILES for [(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-18-[(3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-8,16-dihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)[C@@H]3OC(C)(C)O[C@@H]3C3=C(C)[C@@H](OC(=O)C(O)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.
What is the InChIKey of [(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-18-[(3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-8,16-dihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?
The InChIKey is AXBBQZPEAKLAPT-HSPUHLICSA-N. The full InChI is InChI=1S/C44H57NO15/c1-22-26(55-37(50)31(48)30(25-17-14-18-53-25)45-38(51)60-39(3,4)5)20-44(52)35(56-36(49)24-15-12-11-13-16-24)33-42(10,27(47)19-28-43(33,21-54-28)57-23(2)46)34-32(29(22)40(44,6)7)58-41(8,9)59-34/h11-18,26-28,30-35,47-48,52H,19-21H2,1-10H3,(H,45,51)/t26-,27-,28+,30-,31?,32+,33-,34+,35-,42+,43-,44+/m0/s1.
What are the key properties of [(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-18-[(3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-8,16-dihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?
[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-18-[(3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-8,16-dihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate has a molecular weight of 839.93 g/mol, XLogP of 4.44, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-18-[(3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-8,16-dihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is sourced from PubChem (CID 59110927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).