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

C31H32Cl2N2O9 — CID 10722873

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1CC2(OC)C=C(OC)C(=O)C(=C2)Oc2c(Cl)cc(cc2Cl)C[C@@H](N(C)C(=O)OCc2ccccc2)C(=O)N1C
InChIInChI=1S/C31H32Cl2N2O9/c1-34-23(29(38)41-4)14-31(42-5)15-24(40-3)26(36)25(16-31)44-27-20(32)11-19(12-21(27)33)13-22(28(34)37)35(2)30(39)43-17-18-9-7-6-8-10-18/h6-12,15-16,22-23H,13-14,17H2,1-5H3/t22-,23+,31?/m1/s1
InChIKeyKAKDWFOUTYEAFD-SRCUMICNSA-N
MW647.51 g/mol
LogP4.34
Rot. Bonds6

About 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

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 (PubChem CID 10722873) has the molecular formula C31H32Cl2N2O9 and a molecular weight of 647.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10722873
Molecular FormulaC31H32Cl2N2O9
Molecular Weight647.51 g/mol
Exact Mass646.15
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1CC2(OC)C=C(OC)C(=O)C(=C2)Oc2c(Cl)cc(cc2Cl)C[C@@H](N(C)C(=O)OCc2ccccc2)C(=O)N1C
InChIInChI=1S/C31H32Cl2N2O9/c1-34-23(29(38)41-4)14-31(42-5)15-24(40-3)26(36)25(16-31)44-27-20(32)11-19(12-21(27)33)13-22(28(34)37)35(2)30(39)43-17-18-9-7-6-8-10-18/h6-12,15-16,22-23H,13-14,17H2,1-5H3/t22-,23+,31?/m1/s1
InChIKeyKAKDWFOUTYEAFD-SRCUMICNSA-N
XLogP4.34
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
benzyl N-methyl-N-(2-oxoazetidin-3-yl)carbamate
CID 90426419
methyl 2-[(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopiperidin-1-yl]acetate
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CID 170360633
2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate
CID 11088221
benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181
benzyl N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylcarbamate
CID 10781875
methyl 4-oxo-1-(phenylmethoxycarbonylamino)azetidine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1CC2(OC)C=C(OC)C(=O)C(=C2)Oc2c(Cl)cc(cc2Cl)C[C@@H](N(C)C(=O)OCc2ccccc2)C(=O)N1C.
What is the InChIKey of 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?
The InChIKey is KAKDWFOUTYEAFD-SRCUMICNSA-N. The full InChI is InChI=1S/C31H32Cl2N2O9/c1-34-23(29(38)41-4)14-31(42-5)15-24(40-3)26(36)25(16-31)44-27-20(32)11-19(12-21(27)33)13-22(28(34)37)35(2)30(39)43-17-18-9-7-6-8-10-18/h6-12,15-16,22-23H,13-14,17H2,1-5H3/t22-,23+,31?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 647.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10722873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).