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

C32H34N2O7 — CID 70692136

IUPACmethyl (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
SMILESC/C=C1\CN2[C@H]3C[C@@]45c6ccccc6N(C(=O)c6ccc(OC)c(OC)c6)[C@@H]4[C@@H]2C[C@@H]1C3(C(=O)OC)[C@H]5OC(C)=O
InChIInChI=1S/C32H34N2O7/c1-6-18-16-33-23-14-21(18)32(30(37)40-5)26(33)15-31(29(32)41-17(2)35)20-9-7-8-10-22(20)34(27(23)31)28(36)19-11-12-24(38-3)25(13-19)39-4/h6-13,21,23,26-27,29H,14-16H2,1-5H3/b18-6+/t21-,23-,26-,27+,29-,31+,32?/m0/s1
InChIKeyOHBRMEZFQBFOIN-NCNFIERHSA-N
MW558.63 g/mol
LogP3.50
Rot. Bonds5

About 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

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 (PubChem CID 70692136) has the molecular formula C32H34N2O7 and a molecular weight of 558.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID70692136
Molecular FormulaC32H34N2O7
Molecular Weight558.63 g/mol
Exact Mass558.24
IUPAC Namemethyl (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
SMILESC/C=C1\CN2[C@H]3C[C@@]45c6ccccc6N(C(=O)c6ccc(OC)c(OC)c6)[C@@H]4[C@@H]2C[C@@H]1C3(C(=O)OC)[C@H]5OC(C)=O
InChIInChI=1S/C32H34N2O7/c1-6-18-16-33-23-14-21(18)32(30(37)40-5)26(33)15-31(29(32)41-17(2)35)20-9-7-8-10-22(20)34(27(23)31)28(36)19-11-12-24(38-3)25(13-19)39-4/h6-13,21,23,26-27,29H,14-16H2,1-5H3/b18-6+/t21-,23-,26-,27+,29-,31+,32?/m0/s1
InChIKeyOHBRMEZFQBFOIN-NCNFIERHSA-N
XLogP3.50
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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 (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 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 (1R,9S,11R,14E,15R,17S)-19-[(3,4-dimethoxybenzoyl)oxymethyl]-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 46866082
1-(3,4-dimethoxybenzoyl)-2,3-dihydroindole-2-carboxylic acid
CID 118856568
3,4-dimethoxy-N-[(E)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
CID 6900645
(4-ethoxy-3-methoxyphenyl)-(4-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 22339201
methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
CID 102116997
(3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95103926
N-[1-[1-(3,4-dimethoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 22339259
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CID 1074740
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1\CN2[C@H]3C[C@@]45c6ccccc6N(C(=O)c6ccc(OC)c(OC)c6)[C@@H]4[C@@H]2C[C@@H]1C3(C(=O)OC)[C@H]5OC(C)=O.
What is the InChIKey of 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?
The InChIKey is OHBRMEZFQBFOIN-NCNFIERHSA-N. The full InChI is InChI=1S/C32H34N2O7/c1-6-18-16-33-23-14-21(18)32(30(37)40-5)26(33)15-31(29(32)41-17(2)35)20-9-7-8-10-22(20)34(27(23)31)28(36)19-11-12-24(38-3)25(13-19)39-4/h6-13,21,23,26-27,29H,14-16H2,1-5H3/b18-6+/t21-,23-,26-,27+,29-,31+,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 558.63 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70692136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).