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

C34H40N2O10 — CID 162879163

IUPACmethyl (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
SMILESCC=C1CN2[C@@H]3C[C@@]45c6cc(OC)c(OC)cc6N(C)[C@]4(O3)[C@@H]2C[C@H]1[C@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC
InChIInChI=1S/C34H40N2O10/c1-9-18-16-36-27-13-20(18)32(31(38)44-8,17-45-30(37)19-10-25(41-5)29(43-7)26(11-19)42-6)33-15-28(36)46-34(27,33)35(2)22-14-24(40-4)23(39-3)12-21(22)33/h9-12,14,20,27-28H,13,15-17H2,1-8H3/t20-,27+,28+,32-,33+,34+/m1/s1
InChIKeyXMPQOOTZKXFCNH-IFYYCERESA-N
MW636.70 g/mol
LogP3.54
Rot. Bonds9

About 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

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 (PubChem CID 162879163) has the molecular formula C34H40N2O10 and a molecular weight of 636.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID162879163
Molecular FormulaC34H40N2O10
Molecular Weight636.70 g/mol
Exact Mass636.27
IUPAC Namemethyl (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
SMILESCC=C1CN2[C@@H]3C[C@@]45c6cc(OC)c(OC)cc6N(C)[C@]4(O3)[C@@H]2C[C@H]1[C@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC
InChIInChI=1S/C34H40N2O10/c1-9-18-16-36-27-13-20(18)32(31(38)44-8,17-45-30(37)19-10-25(41-5)29(43-7)26(11-19)42-6)33-15-28(36)46-34(27,33)35(2)22-14-24(40-4)23(39-3)12-21(22)33/h9-12,14,20,27-28H,13,15-17H2,1-8H3/t20-,27+,28+,32-,33+,34+/m1/s1
InChIKeyXMPQOOTZKXFCNH-IFYYCERESA-N
XLogP3.54
TPSA114.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

methyl (1R,9R,11S,15R,17S,19S)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 162937128
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
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
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 (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 983186
[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022
3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate
CID 20600681
[2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572044
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201461
[2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572054
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013227

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC=C1CN2[C@@H]3C[C@@]45c6cc(OC)c(OC)cc6N(C)[C@]4(O3)[C@@H]2C[C@H]1[C@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is XMPQOOTZKXFCNH-IFYYCERESA-N. The full InChI is InChI=1S/C34H40N2O10/c1-9-18-16-36-27-13-20(18)32(31(38)44-8,17-45-30(37)19-10-25(41-5)29(43-7)26(11-19)42-6)33-15-28(36)46-34(27,33)35(2)22-14-24(40-4)23(39-3)12-21(22)33/h9-12,14,20,27-28H,13,15-17H2,1-8H3/t20-,27+,28+,32-,33+,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 636.70 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162879163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).