N-[4-[(2S,3S,6R,7S,8S)-2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]-4-hydroxy-2-methylbut-2-enamide

C36H40N2O9 — CID 162986522

IUPACN-[4-[(2S,3S,6R,7S,8S)-2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]-4-hydroxy-2-methylbut-2-enamide
SMILESCOc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@@]4(O)[C@H](C(=O)N(CCCCNC(=O)C(C)=CCO)[C@]42O)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C36H40N2O9/c1-22(16-19-39)32(40)37-17-8-9-18-38-33(41)31-29(23-10-6-5-7-11-23)35(24-12-14-25(44-2)15-13-24)36(38,43)34(31,42)30-27(46-4)20-26(45-3)21-28(30)47-35/h5-7,10-16,20-21,29,31,39,42-43H,8-9,17-19H2,1-4H3,(H,37,40)/t29-,31+,34-,35-,36+/m1/s1
InChIKeyNFOAYVRECJYCQM-JKHDQBACSA-N
MW644.72 g/mol
LogP2.97
Rot. Bonds12

About N-[4-[(2S,3S,6R,7S,8S)-2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]-4-hydroxy-2-methylbut-2-enamide

N-[4-[(2S,3S,6R,7S,8S)-2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]-4-hydroxy-2-methylbut-2-enamide (PubChem CID 162986522) has the molecular formula C36H40N2O9 and a molecular weight of 644.72 g/mol. Its IUPAC name is N-[4-[(2S,3S,6R,7S,8S)-2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]-4-hydroxy-2-methylbut-2-enamide.

Molecular Properties

Compound NameN-[4-[(2S,3S,6R,7S,8S)-2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]-4-hydroxy-2-methylbut-2-enamide
PubChem CID162986522
Molecular FormulaC36H40N2O9
Molecular Weight644.72 g/mol
Exact Mass644.27
IUPAC NameN-[4-[(2S,3S,6R,7S,8S)-2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]-4-hydroxy-2-methylbut-2-enamide
SMILESCOc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@@]4(O)[C@H](C(=O)N(CCCCNC(=O)C(C)=CCO)[C@]42O)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C36H40N2O9/c1-22(16-19-39)32(40)37-17-8-9-18-38-33(41)31-29(23-10-6-5-7-11-23)35(24-12-14-25(44-2)15-13-24)36(38,43)34(31,42)30-27(46-4)20-26(45-3)21-28(30)47-35/h5-7,10-16,20-21,29,31,39,42-43H,8-9,17-19H2,1-4H3,(H,37,40)/t29-,31+,34-,35-,36+/m1/s1
InChIKeyNFOAYVRECJYCQM-JKHDQBACSA-N
XLogP2.97
TPSA147.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.72
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[(2S,3S,6R,7S,8S)-2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]-4-hydroxy-2-methylbut-2-enamide with MolForge

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Related Compounds

(1R,2R,3S,3aR,8bS)-1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
CID 44575584
(1R,9R,10S,11S,12R)-N-(4-benzamidobutyl)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide
CID 162925649
N-(4-benzamidobutyl)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide
CID 162925644
(1S,3R,3aS,8bR)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 45488782
(2S,3S,3aR,8bR)-N-(4,4-dimethoxybutyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide
CID 177479658
[8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate
CID 72817575
(1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one
CID 102128874
(1R,2R,3aR)-2-amino-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 167066135
methyl (1S,2S,3R,3aS,8bR)-1,6,8b-trihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 124670983
(1R,2R,3S,3aR,8bS)-N-[2-[2-[2-[[2-[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 174301141
methyl (2R,3S,3aR,8bR)-6,8-dimethoxy-3a-(4-methoxyphenyl)-1-oxo-3-phenyl-8b-(prop-2-enylamino)-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxylate
CID 155400176
(3aR,8bR)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide
CID 14238110

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,3S,6R,7S,8S)-2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]-4-hydroxy-2-methylbut-2-enamide?
The IUPAC name of N-[4-[(2S,3S,6R,7S,8S)-2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]-4-hydroxy-2-methylbut-2-enamide (CID 162986522) is N-[4-[(2S,3S,6R,7S,8S)-2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]-4-hydroxy-2-methylbut-2-enamide.
What is the SMILES notation for N-[4-[(2S,3S,6R,7S,8S)-2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]-4-hydroxy-2-methylbut-2-enamide?
The canonical SMILES for N-[4-[(2S,3S,6R,7S,8S)-2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]-4-hydroxy-2-methylbut-2-enamide is COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@@]4(O)[C@H](C(=O)N(CCCCNC(=O)C(C)=CCO)[C@]42O)[C@H]3c2ccccc2)cc1.
What is the InChIKey of N-[4-[(2S,3S,6R,7S,8S)-2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]-4-hydroxy-2-methylbut-2-enamide?
The InChIKey is NFOAYVRECJYCQM-JKHDQBACSA-N. The full InChI is InChI=1S/C36H40N2O9/c1-22(16-19-39)32(40)37-17-8-9-18-38-33(41)31-29(23-10-6-5-7-11-23)35(24-12-14-25(44-2)15-13-24)36(38,43)34(31,42)30-27(46-4)20-26(45-3)21-28(30)47-35/h5-7,10-16,20-21,29,31,39,42-43H,8-9,17-19H2,1-4H3,(H,37,40)/t29-,31+,34-,35-,36+/m1/s1.
What are the key properties of N-[4-[(2S,3S,6R,7S,8S)-2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]-4-hydroxy-2-methylbut-2-enamide?
N-[4-[(2S,3S,6R,7S,8S)-2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]-4-hydroxy-2-methylbut-2-enamide has a molecular weight of 644.72 g/mol, XLogP of 2.97, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,3S,6R,7S,8S)-2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]-4-hydroxy-2-methylbut-2-enamide is sourced from PubChem (CID 162986522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).