methyl (4S,5S)-5-[(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate

C31H34N2O8 — CID 71717077

IUPACmethyl (4S,5S)-5-[(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1C(c2ccc(OC)cc2)=NO[C@@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C
InChIInChI=1S/C31H34N2O8/c1-33-11-10-31-15-22(34)23(38-3)14-20(31)21(33)12-18-19(13-24(39-4)28(35)26(18)31)29-25(30(36)40-5)27(32-41-29)16-6-8-17(37-2)9-7-16/h6-9,13-14,20-21,25,29,35H,10-12,15H2,1-5H3/t20-,21+,25-,29+,31-/m0/s1
InChIKeyTXRPWHXBMQCADB-UMHCOSGDSA-N
MW562.62 g/mol
LogP3.29
Rot. Bonds6

About methyl (4S,5S)-5-[(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate

methyl (4S,5S)-5-[(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 71717077) has the molecular formula C31H34N2O8 and a molecular weight of 562.62 g/mol. Its IUPAC name is methyl (4S,5S)-5-[(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-5-[(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
PubChem CID71717077
Molecular FormulaC31H34N2O8
Molecular Weight562.62 g/mol
Exact Mass562.23
IUPAC Namemethyl (4S,5S)-5-[(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1C(c2ccc(OC)cc2)=NO[C@@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C
InChIInChI=1S/C31H34N2O8/c1-33-11-10-31-15-22(34)23(38-3)14-20(31)21(33)12-18-19(13-24(39-4)28(35)26(18)31)29-25(30(36)40-5)27(32-41-29)16-6-8-17(37-2)9-7-16/h6-9,13-14,20-21,25,29,35H,10-12,15H2,1-5H3/t20-,21+,25-,29+,31-/m0/s1
InChIKeyTXRPWHXBMQCADB-UMHCOSGDSA-N
XLogP3.29
TPSA116.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (4S,5S)-5-[(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-5-[(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5S)-5-[(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 71717077) is methyl (4S,5S)-5-[(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-5-[(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-5-[(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is COC(=O)[C@H]1C(c2ccc(OC)cc2)=NO[C@@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C.
What is the InChIKey of methyl (4S,5S)-5-[(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The InChIKey is TXRPWHXBMQCADB-UMHCOSGDSA-N. The full InChI is InChI=1S/C31H34N2O8/c1-33-11-10-31-15-22(34)23(38-3)14-20(31)21(33)12-18-19(13-24(39-4)28(35)26(18)31)29-25(30(36)40-5)27(32-41-29)16-6-8-17(37-2)9-7-16/h6-9,13-14,20-21,25,29,35H,10-12,15H2,1-5H3/t20-,21+,25-,29+,31-/m0/s1.
What are the key properties of methyl (4S,5S)-5-[(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
methyl (4S,5S)-5-[(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 562.62 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-5-[(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 71717077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).