methyl (9S,12S)-16,17-dichloro-4,5-dimethoxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate

C31H32Cl2N2O8 — CID 10031966

IUPACmethyl (9S,12S)-16,17-dichloro-4,5-dimethoxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(OC)c(OC)c(c2)Oc2c(Cl)cc(cc2Cl)C[C@H](N(C)C(=O)OCc2ccccc2)C(=O)N1C
InChIInChI=1S/C31H32Cl2N2O8/c1-34-24(30(37)41-5)14-20-15-25(39-3)28(40-4)26(16-20)43-27-21(32)11-19(12-22(27)33)13-23(29(34)36)35(2)31(38)42-17-18-9-7-6-8-10-18/h6-12,15-16,23-24H,13-14,17H2,1-5H3/t23-,24-/m0/s1
InChIKeyZLUVNUHXJAVXDJ-ZEQRLZLVSA-N
MW631.51 g/mol
LogP5.54
Rot. Bonds6

About methyl (9S,12S)-16,17-dichloro-4,5-dimethoxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate

methyl (9S,12S)-16,17-dichloro-4,5-dimethoxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate (PubChem CID 10031966) has the molecular formula C31H32Cl2N2O8 and a molecular weight of 631.51 g/mol. Its IUPAC name is methyl (9S,12S)-16,17-dichloro-4,5-dimethoxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate.

Molecular Properties

Compound Namemethyl (9S,12S)-16,17-dichloro-4,5-dimethoxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate
PubChem CID10031966
Molecular FormulaC31H32Cl2N2O8
Molecular Weight631.51 g/mol
Exact Mass630.15
IUPAC Namemethyl (9S,12S)-16,17-dichloro-4,5-dimethoxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(OC)c(OC)c(c2)Oc2c(Cl)cc(cc2Cl)C[C@H](N(C)C(=O)OCc2ccccc2)C(=O)N1C
InChIInChI=1S/C31H32Cl2N2O8/c1-34-24(30(37)41-5)14-20-15-25(39-3)28(40-4)26(16-20)43-27-21(32)11-19(12-22(27)33)13-23(29(34)36)35(2)31(38)42-17-18-9-7-6-8-10-18/h6-12,15-16,23-24H,13-14,17H2,1-5H3/t23-,24-/m0/s1
InChIKeyZLUVNUHXJAVXDJ-ZEQRLZLVSA-N
XLogP5.54
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.51
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (9S,12S)-16,17-dichloro-4,5-dimethoxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate with MolForge

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Related Compounds

methyl (9S,12S)-5-bromo-16,17-dichloro-4-hydroxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate
CID 10055194
methyl (9S,12R)-16,17-dichloro-5,7-dimethoxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-4,11-dioxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),5,14,17-pentaene-9-carboxylate
CID 10722873
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benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of methyl (9S,12S)-16,17-dichloro-4,5-dimethoxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate?
The IUPAC name of methyl (9S,12S)-16,17-dichloro-4,5-dimethoxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate (CID 10031966) is methyl (9S,12S)-16,17-dichloro-4,5-dimethoxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate.
What is the SMILES notation for methyl (9S,12S)-16,17-dichloro-4,5-dimethoxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate?
The canonical SMILES for methyl (9S,12S)-16,17-dichloro-4,5-dimethoxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate is COC(=O)[C@@H]1Cc2cc(OC)c(OC)c(c2)Oc2c(Cl)cc(cc2Cl)C[C@H](N(C)C(=O)OCc2ccccc2)C(=O)N1C.
What is the InChIKey of methyl (9S,12S)-16,17-dichloro-4,5-dimethoxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate?
The InChIKey is ZLUVNUHXJAVXDJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H32Cl2N2O8/c1-34-24(30(37)41-5)14-20-15-25(39-3)28(40-4)26(16-20)43-27-21(32)11-19(12-22(27)33)13-23(29(34)36)35(2)31(38)42-17-18-9-7-6-8-10-18/h6-12,15-16,23-24H,13-14,17H2,1-5H3/t23-,24-/m0/s1.
What are the key properties of methyl (9S,12S)-16,17-dichloro-4,5-dimethoxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate?
methyl (9S,12S)-16,17-dichloro-4,5-dimethoxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate has a molecular weight of 631.51 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S,12S)-16,17-dichloro-4,5-dimethoxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate is sourced from PubChem (CID 10031966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).