methyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate

C32H36N2O7 — CID 162913803

IUPACmethyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
SMILESCC=C1CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@@H]2C[C@@H]1[C@]3(C(=O)OC)[C@H]5OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H36N2O7/c1-7-17-16-34-22-14-20(17)32(30(36)40-6)25(34)15-31(19-10-8-9-11-21(19)33(2)27(22)31)29(32)41-28(35)18-12-23(37-3)26(39-5)24(13-18)38-4/h7-13,20,22,25,27,29H,14-16H2,1-6H3/t20-,22-,25-,27+,29-,31+,32+/m0/s1
InChIKeyIFFBQMRDVLQSPU-ODQJIZCNSA-N
MW560.65 g/mol
LogP3.59
Rot. Bonds6

About methyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate

methyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate (PubChem CID 162913803) has the molecular formula C32H36N2O7 and a molecular weight of 560.65 g/mol. Its IUPAC name is methyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
PubChem CID162913803
Molecular FormulaC32H36N2O7
Molecular Weight560.65 g/mol
Exact Mass560.25
IUPAC Namemethyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
SMILESCC=C1CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@@H]2C[C@@H]1[C@]3(C(=O)OC)[C@H]5OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H36N2O7/c1-7-17-16-34-22-14-20(17)32(30(36)40-6)25(34)15-31(19-10-8-9-11-21(19)33(2)27(22)31)29(32)41-28(35)18-12-23(37-3)26(39-5)24(13-18)38-4/h7-13,20,22,25,27,29H,14-16H2,1-6H3/t20-,22-,25-,27+,29-,31+,32+/m0/s1
InChIKeyIFFBQMRDVLQSPU-ODQJIZCNSA-N
XLogP3.59
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate with MolForge

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Related Compounds

methyl (1R,9S,10S,12S,16S,17R,18S)-18-(3,4-dimethoxybenzoyl)oxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 162956355
methyl (13Z)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 5364058
methyl (9S,10S,12S,13E,16S,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 134716704
methyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 162859392
methyl (1R,9S,10S,12S,13Z,16S,18S)-18-acetyloxy-8-(3,4-dimethoxybenzoyl)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 70692136
methyl 13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 162818751
methyl 18-acetyloxy-13-ethylidene-8-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 74412733
[(1S,9S,10R,12S,13R,14R,16R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate
CID 170924358
methyl (1R,9S,11S,15R,17S,19S)-14-ethylidene-5,6-dimethoxy-2-methyl-19-[(3,4,5-trimethoxybenzoyl)oxymethyl]-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 162879163
3-hydroxy-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one
CID 2972311
methyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 983186
methyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
CID 5459048

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate?
The IUPAC name of methyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate (CID 162913803) is methyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate.
What is the SMILES notation for methyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate?
The canonical SMILES for methyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate is CC=C1CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@@H]2C[C@@H]1[C@]3(C(=O)OC)[C@H]5OC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate?
The InChIKey is IFFBQMRDVLQSPU-ODQJIZCNSA-N. The full InChI is InChI=1S/C32H36N2O7/c1-7-17-16-34-22-14-20(17)32(30(36)40-6)25(34)15-31(19-10-8-9-11-21(19)33(2)27(22)31)29(32)41-28(35)18-12-23(37-3)26(39-5)24(13-18)38-4/h7-13,20,22,25,27,29H,14-16H2,1-6H3/t20-,22-,25-,27+,29-,31+,32+/m0/s1.
What are the key properties of methyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate?
methyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate has a molecular weight of 560.65 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate is sourced from PubChem (CID 162913803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).