[(2S,3S,4S,13S)-4-acetyloxy-3-amino-13-formyloxy-1,10-dihydroxy-4-(hydroxymethyl)-5,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate;2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine;ethane

C56H69N3O15S — CID 143209550

IUPAC[(2S,3S,4S,13S)-4-acetyloxy-3-amino-13-formyloxy-1,10-dihydroxy-4-(hydroxymethyl)-5,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate;2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine;ethane
SMILESCC.CC(=O)O[C@@]1(CO)C(C)CCC2(C)C(=O)C(O)C3=C(C)[C@@H](OC=O)CC(O)([C@@H](OC(=O)c4ccccc4)[C@@]21N)C3(C)C.COc1ccc(C2OCC(c3ccccc3)N2Sc2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C31H41NO10.C23H22N2O5S.C2H6/c1-17-12-13-28(6)24(37)23(36)22-18(2)21(40-16-34)14-29(39,27(22,4)5)26(41-25(38)20-10-8-7-9-11-20)31(28,32)30(17,15-33)42-19(3)35;1-28-17-12-13-18(21(14-17)29-2)23-24(20(15-30-23)16-8-4-3-5-9-16)31-22-11-7-6-10-19(22)25(26)27;1-2/h7-11,16-17,21,23,26,33,36,39H,12-15,32H2,1-6H3;3-14,20,23H,15H2,1-2H3;1-2H3/t17?,21-,23?,26+,28?,29?,30-,31+;;/m0../s1
InChIKeyDEZQHJFDHILJNA-ADKSDGIVSA-N
MW1056.24 g/mol
LogP8.02
Rot. Bonds13

About [(2S,3S,4S,13S)-4-acetyloxy-3-amino-13-formyloxy-1,10-dihydroxy-4-(hydroxymethyl)-5,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate;2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine;ethane

[(2S,3S,4S,13S)-4-acetyloxy-3-amino-13-formyloxy-1,10-dihydroxy-4-(hydroxymethyl)-5,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate;2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine;ethane (PubChem CID 143209550) has the molecular formula C56H69N3O15S and a molecular weight of 1056.24 g/mol. Its IUPAC name is [(2S,3S,4S,13S)-4-acetyloxy-3-amino-13-formyloxy-1,10-dihydroxy-4-(hydroxymethyl)-5,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate;2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine;ethane.

Molecular Properties

Compound Name[(2S,3S,4S,13S)-4-acetyloxy-3-amino-13-formyloxy-1,10-dihydroxy-4-(hydroxymethyl)-5,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate;2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine;ethane
PubChem CID143209550
Molecular FormulaC56H69N3O15S
Molecular Weight1056.24 g/mol
Exact Mass1055.44
IUPAC Name[(2S,3S,4S,13S)-4-acetyloxy-3-amino-13-formyloxy-1,10-dihydroxy-4-(hydroxymethyl)-5,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate;2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine;ethane
SMILESCC.CC(=O)O[C@@]1(CO)C(C)CCC2(C)C(=O)C(O)C3=C(C)[C@@H](OC=O)CC(O)([C@@H](OC(=O)c4ccccc4)[C@@]21N)C3(C)C.COc1ccc(C2OCC(c3ccccc3)N2Sc2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C31H41NO10.C23H22N2O5S.C2H6/c1-17-12-13-28(6)24(37)23(36)22-18(2)21(40-16-34)14-29(39,27(22,4)5)26(41-25(38)20-10-8-7-9-11-20)31(28,32)30(17,15-33)42-19(3)35;1-28-17-12-13-18(21(14-17)29-2)23-24(20(15-30-23)16-8-4-3-5-9-16)31-22-11-7-6-10-19(22)25(26)27;1-2/h7-11,16-17,21,23,26,33,36,39H,12-15,32H2,1-6H3;3-14,20,23H,15H2,1-2H3;1-2H3/t17?,21-,23?,26+,28?,29?,30-,31+;;/m0../s1
InChIKeyDEZQHJFDHILJNA-ADKSDGIVSA-N
XLogP8.02
TPSA256.75 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.24
LogP ≤ 58.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,13S)-4-acetyloxy-3-amino-13-formyloxy-1,10-dihydroxy-4-(hydroxymethyl)-5,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate;2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,13S)-4-acetyloxy-3-amino-13-formyloxy-1,10-dihydroxy-4-(hydroxymethyl)-5,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate;2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine;ethane?
The IUPAC name of [(2S,3S,4S,13S)-4-acetyloxy-3-amino-13-formyloxy-1,10-dihydroxy-4-(hydroxymethyl)-5,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate;2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine;ethane (CID 143209550) is [(2S,3S,4S,13S)-4-acetyloxy-3-amino-13-formyloxy-1,10-dihydroxy-4-(hydroxymethyl)-5,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate;2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine;ethane.
What is the SMILES notation for [(2S,3S,4S,13S)-4-acetyloxy-3-amino-13-formyloxy-1,10-dihydroxy-4-(hydroxymethyl)-5,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate;2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine;ethane?
The canonical SMILES for [(2S,3S,4S,13S)-4-acetyloxy-3-amino-13-formyloxy-1,10-dihydroxy-4-(hydroxymethyl)-5,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate;2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine;ethane is CC.CC(=O)O[C@@]1(CO)C(C)CCC2(C)C(=O)C(O)C3=C(C)[C@@H](OC=O)CC(O)([C@@H](OC(=O)c4ccccc4)[C@@]21N)C3(C)C.COc1ccc(C2OCC(c3ccccc3)N2Sc2ccccc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of [(2S,3S,4S,13S)-4-acetyloxy-3-amino-13-formyloxy-1,10-dihydroxy-4-(hydroxymethyl)-5,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate;2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine;ethane?
The InChIKey is DEZQHJFDHILJNA-ADKSDGIVSA-N. The full InChI is InChI=1S/C31H41NO10.C23H22N2O5S.C2H6/c1-17-12-13-28(6)24(37)23(36)22-18(2)21(40-16-34)14-29(39,27(22,4)5)26(41-25(38)20-10-8-7-9-11-20)31(28,32)30(17,15-33)42-19(3)35;1-28-17-12-13-18(21(14-17)29-2)23-24(20(15-30-23)16-8-4-3-5-9-16)31-22-11-7-6-10-19(22)25(26)27;1-2/h7-11,16-17,21,23,26,33,36,39H,12-15,32H2,1-6H3;3-14,20,23H,15H2,1-2H3;1-2H3/t17?,21-,23?,26+,28?,29?,30-,31+;;/m0../s1.
What are the key properties of [(2S,3S,4S,13S)-4-acetyloxy-3-amino-13-formyloxy-1,10-dihydroxy-4-(hydroxymethyl)-5,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate;2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine;ethane?
[(2S,3S,4S,13S)-4-acetyloxy-3-amino-13-formyloxy-1,10-dihydroxy-4-(hydroxymethyl)-5,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate;2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine;ethane has a molecular weight of 1056.24 g/mol, XLogP of 8.02, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,13S)-4-acetyloxy-3-amino-13-formyloxy-1,10-dihydroxy-4-(hydroxymethyl)-5,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate;2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine;ethane is sourced from PubChem (CID 143209550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).