ethyl (2R,5S,8R,10S,11Z,18S,26E)-2,29-dimethoxy-6,20,37-trioxo-21-oxa-4,7,19-triazahexacyclo[26.5.3.12,5.14,18.08,10.031,35]octatriaconta-1(34),11,26,28,30,32,35-heptaene-8-carboxylate

C39H49N3O8 — CID 59547183

IUPACethyl (2R,5S,8R,10S,11Z,18S,26E)-2,29-dimethoxy-6,20,37-trioxo-21-oxa-4,7,19-triazahexacyclo[26.5.3.12,5.14,18.08,10.031,35]octatriaconta-1(34),11,26,28,30,32,35-heptaene-8-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@@H]1NC(=O)OCCCC/C=C/c3cc4cc(ccc4cc3OC)[C@]3(OC)C[C@@H](C(=O)N2)N(C3)C1=O
InChIInChI=1S/C39H49N3O8/c1-4-49-36(45)39-23-30(39)15-11-6-5-7-12-16-31-35(44)42-25-38(48-3,24-32(42)34(43)41-39)29-18-17-26-22-33(47-2)27(20-28(26)21-29)14-10-8-9-13-19-50-37(46)40-31/h10-11,14-15,17-18,20-22,30-32H,4-9,12-13,16,19,23-25H2,1-3H3,(H,40,46)(H,41,43)/b14-10+,15-11-/t30-,31+,32+,38+,39-/m1/s1
InChIKeyONUITWYQMOKAMG-AMQYFTMXSA-N
MW687.83 g/mol
LogP5.54
Rot. Bonds4

About ethyl (2R,5S,8R,10S,11Z,18S,26E)-2,29-dimethoxy-6,20,37-trioxo-21-oxa-4,7,19-triazahexacyclo[26.5.3.12,5.14,18.08,10.031,35]octatriaconta-1(34),11,26,28,30,32,35-heptaene-8-carboxylate

ethyl (2R,5S,8R,10S,11Z,18S,26E)-2,29-dimethoxy-6,20,37-trioxo-21-oxa-4,7,19-triazahexacyclo[26.5.3.12,5.14,18.08,10.031,35]octatriaconta-1(34),11,26,28,30,32,35-heptaene-8-carboxylate (PubChem CID 59547183) has the molecular formula C39H49N3O8 and a molecular weight of 687.83 g/mol. Its IUPAC name is ethyl (2R,5S,8R,10S,11Z,18S,26E)-2,29-dimethoxy-6,20,37-trioxo-21-oxa-4,7,19-triazahexacyclo[26.5.3.12,5.14,18.08,10.031,35]octatriaconta-1(34),11,26,28,30,32,35-heptaene-8-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5S,8R,10S,11Z,18S,26E)-2,29-dimethoxy-6,20,37-trioxo-21-oxa-4,7,19-triazahexacyclo[26.5.3.12,5.14,18.08,10.031,35]octatriaconta-1(34),11,26,28,30,32,35-heptaene-8-carboxylate
PubChem CID59547183
Molecular FormulaC39H49N3O8
Molecular Weight687.83 g/mol
Exact Mass687.35
IUPAC Nameethyl (2R,5S,8R,10S,11Z,18S,26E)-2,29-dimethoxy-6,20,37-trioxo-21-oxa-4,7,19-triazahexacyclo[26.5.3.12,5.14,18.08,10.031,35]octatriaconta-1(34),11,26,28,30,32,35-heptaene-8-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@@H]1NC(=O)OCCCC/C=C/c3cc4cc(ccc4cc3OC)[C@]3(OC)C[C@@H](C(=O)N2)N(C3)C1=O
InChIInChI=1S/C39H49N3O8/c1-4-49-36(45)39-23-30(39)15-11-6-5-7-12-16-31-35(44)42-25-38(48-3,24-32(42)34(43)41-39)29-18-17-26-22-33(47-2)27(20-28(26)21-29)14-10-8-9-13-19-50-37(46)40-31/h10-11,14-15,17-18,20-22,30-32H,4-9,12-13,16,19,23-25H2,1-3H3,(H,40,46)(H,41,43)/b14-10+,15-11-/t30-,31+,32+,38+,39-/m1/s1
InChIKeyONUITWYQMOKAMG-AMQYFTMXSA-N
XLogP5.54
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.83
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2R,5S,8R,10S,11Z,18S,26E)-2,29-dimethoxy-6,20,37-trioxo-21-oxa-4,7,19-triazahexacyclo[26.5.3.12,5.14,18.08,10.031,35]octatriaconta-1(34),11,26,28,30,32,35-heptaene-8-carboxylate with MolForge

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Related Compounds

methyl (2R,4S,7S)-7-tert-butyl-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4-carboxylate
CID 70895011
ethyl (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(4-phenylphenyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 59386568
(3R,6S,9R,11S,19S)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide
CID 90936451
(3R,6S,9R,11R,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide
CID 25197109
ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 145096157
ethyl (4R,7Z,14S)-14-amino-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylate
CID 59844510
methyl (2R,4S,7S,14Z)-7-tert-butyl-2-hydroxy-17-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxylate
CID 70896760
(3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide
CID 70823092
(2R,4S,7S,14Z)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.5.3.12,5.019,23]pentacosa-1(22),14,16,18,20,23-hexaene-4-carboxamide
CID 45102621
ethyl (1S,4S,6R,7Z,14R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 118012095
ethyl (7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67106043
ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 66870909

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5S,8R,10S,11Z,18S,26E)-2,29-dimethoxy-6,20,37-trioxo-21-oxa-4,7,19-triazahexacyclo[26.5.3.12,5.14,18.08,10.031,35]octatriaconta-1(34),11,26,28,30,32,35-heptaene-8-carboxylate?
The IUPAC name of ethyl (2R,5S,8R,10S,11Z,18S,26E)-2,29-dimethoxy-6,20,37-trioxo-21-oxa-4,7,19-triazahexacyclo[26.5.3.12,5.14,18.08,10.031,35]octatriaconta-1(34),11,26,28,30,32,35-heptaene-8-carboxylate (CID 59547183) is ethyl (2R,5S,8R,10S,11Z,18S,26E)-2,29-dimethoxy-6,20,37-trioxo-21-oxa-4,7,19-triazahexacyclo[26.5.3.12,5.14,18.08,10.031,35]octatriaconta-1(34),11,26,28,30,32,35-heptaene-8-carboxylate.
What is the SMILES notation for ethyl (2R,5S,8R,10S,11Z,18S,26E)-2,29-dimethoxy-6,20,37-trioxo-21-oxa-4,7,19-triazahexacyclo[26.5.3.12,5.14,18.08,10.031,35]octatriaconta-1(34),11,26,28,30,32,35-heptaene-8-carboxylate?
The canonical SMILES for ethyl (2R,5S,8R,10S,11Z,18S,26E)-2,29-dimethoxy-6,20,37-trioxo-21-oxa-4,7,19-triazahexacyclo[26.5.3.12,5.14,18.08,10.031,35]octatriaconta-1(34),11,26,28,30,32,35-heptaene-8-carboxylate is CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@@H]1NC(=O)OCCCC/C=C/c3cc4cc(ccc4cc3OC)[C@]3(OC)C[C@@H](C(=O)N2)N(C3)C1=O.
What is the InChIKey of ethyl (2R,5S,8R,10S,11Z,18S,26E)-2,29-dimethoxy-6,20,37-trioxo-21-oxa-4,7,19-triazahexacyclo[26.5.3.12,5.14,18.08,10.031,35]octatriaconta-1(34),11,26,28,30,32,35-heptaene-8-carboxylate?
The InChIKey is ONUITWYQMOKAMG-AMQYFTMXSA-N. The full InChI is InChI=1S/C39H49N3O8/c1-4-49-36(45)39-23-30(39)15-11-6-5-7-12-16-31-35(44)42-25-38(48-3,24-32(42)34(43)41-39)29-18-17-26-22-33(47-2)27(20-28(26)21-29)14-10-8-9-13-19-50-37(46)40-31/h10-11,14-15,17-18,20-22,30-32H,4-9,12-13,16,19,23-25H2,1-3H3,(H,40,46)(H,41,43)/b14-10+,15-11-/t30-,31+,32+,38+,39-/m1/s1.
What are the key properties of ethyl (2R,5S,8R,10S,11Z,18S,26E)-2,29-dimethoxy-6,20,37-trioxo-21-oxa-4,7,19-triazahexacyclo[26.5.3.12,5.14,18.08,10.031,35]octatriaconta-1(34),11,26,28,30,32,35-heptaene-8-carboxylate?
ethyl (2R,5S,8R,10S,11Z,18S,26E)-2,29-dimethoxy-6,20,37-trioxo-21-oxa-4,7,19-triazahexacyclo[26.5.3.12,5.14,18.08,10.031,35]octatriaconta-1(34),11,26,28,30,32,35-heptaene-8-carboxylate has a molecular weight of 687.83 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5S,8R,10S,11Z,18S,26E)-2,29-dimethoxy-6,20,37-trioxo-21-oxa-4,7,19-triazahexacyclo[26.5.3.12,5.14,18.08,10.031,35]octatriaconta-1(34),11,26,28,30,32,35-heptaene-8-carboxylate is sourced from PubChem (CID 59547183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).