tert-butyl (8R,11R,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-11-(cyanomethyl)-5-hydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate

C37H51N5O12Si — CID 15970370

IUPACtert-butyl (8R,11R,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-11-(cyanomethyl)-5-hydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate
SMILESCOc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC#N)C(=O)N[C@H]2C(=O)OC(C)(C)C
InChIInChI=1S/C37H51N5O12Si/c1-35(2,3)52-33(46)27-21-18-24(43)30(50-10)26(19-21)51-25-14-13-20(17-23(25)42(48)49)29(54-55(11,12)37(7,8)9)28(41-34(47)53-36(4,5)6)32(45)39-22(15-16-38)31(44)40-27/h13-14,17-19,22,27-29,43H,15H2,1-12H3,(H,39,45)(H,40,44)(H,41,47)/t22-,27-,28+,29+/m1/s1
InChIKeyMONLWESOGWOEEQ-BWUJXXCWSA-N
MW785.92 g/mol
LogP5.97
Rot. Bonds7

About tert-butyl (8R,11R,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-11-(cyanomethyl)-5-hydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate

tert-butyl (8R,11R,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-11-(cyanomethyl)-5-hydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate (PubChem CID 15970370) has the molecular formula C37H51N5O12Si and a molecular weight of 785.92 g/mol. Its IUPAC name is tert-butyl (8R,11R,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-11-(cyanomethyl)-5-hydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (8R,11R,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-11-(cyanomethyl)-5-hydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate
PubChem CID15970370
Molecular FormulaC37H51N5O12Si
Molecular Weight785.92 g/mol
Exact Mass785.33
IUPAC Nametert-butyl (8R,11R,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-11-(cyanomethyl)-5-hydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate
SMILESCOc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC#N)C(=O)N[C@H]2C(=O)OC(C)(C)C
InChIInChI=1S/C37H51N5O12Si/c1-35(2,3)52-33(46)27-21-18-24(43)30(50-10)26(19-21)51-25-14-13-20(17-23(25)42(48)49)29(54-55(11,12)37(7,8)9)28(41-34(47)53-36(4,5)6)32(45)39-22(15-16-38)31(44)40-27/h13-14,17-19,22,27-29,43H,15H2,1-12H3,(H,39,45)(H,40,44)(H,41,47)/t22-,27-,28+,29+/m1/s1
InChIKeyMONLWESOGWOEEQ-BWUJXXCWSA-N
XLogP5.97
TPSA237.68 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.92
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (8R,11R,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-11-(cyanomethyl)-5-hydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate with MolForge

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Related Compounds

tert-butyl (8R,11S,14R,15R)-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate
CID 10723143
tert-butyl (8R,11S,14R,15R)-18-chloro-11-(cyanomethyl)-5,15-dihydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate
CID 10842085
(2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]acetic acid
CID 11846454
(2S)-2-[(8R,11S,14R)-14-amino-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]-2-(dodecanoylamino)acetic acid;hydrochloride
CID 11847111
(8S,11R,14R)-11-[(4-fluoro-3-nitrophenyl)methyl]-5,18-dimethoxy-10,13-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-8-carboxylic acid
CID 11399646
methyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11262901
(8R,11S,14R)-5-bromo-14-(tert-butylcarbamoylamino)-N,11-dimethyl-18-nitro-10,13-dioxo-4-prop-2-enoxy-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide
CID 15545207
tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
CID 68919438
tert-butyl N-[(1S,2R,19R,25R,28R)-2-[tert-butyl(dimethyl)silyl]oxy-5,15-dichloro-32,35,37,48-tetramethoxy-40-(2-methoxyethoxymethoxymethyl)-22-[3-methoxy-5-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]phenyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]carbamate
CID 177418336
tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
CID 15453945
tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate
CID 59455770
methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77352925

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8R,11R,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-11-(cyanomethyl)-5-hydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate?
The IUPAC name of tert-butyl (8R,11R,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-11-(cyanomethyl)-5-hydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate (CID 15970370) is tert-butyl (8R,11R,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-11-(cyanomethyl)-5-hydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate.
What is the SMILES notation for tert-butyl (8R,11R,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-11-(cyanomethyl)-5-hydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate?
The canonical SMILES for tert-butyl (8R,11R,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-11-(cyanomethyl)-5-hydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate is COc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC#N)C(=O)N[C@H]2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (8R,11R,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-11-(cyanomethyl)-5-hydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate?
The InChIKey is MONLWESOGWOEEQ-BWUJXXCWSA-N. The full InChI is InChI=1S/C37H51N5O12Si/c1-35(2,3)52-33(46)27-21-18-24(43)30(50-10)26(19-21)51-25-14-13-20(17-23(25)42(48)49)29(54-55(11,12)37(7,8)9)28(41-34(47)53-36(4,5)6)32(45)39-22(15-16-38)31(44)40-27/h13-14,17-19,22,27-29,43H,15H2,1-12H3,(H,39,45)(H,40,44)(H,41,47)/t22-,27-,28+,29+/m1/s1.
What are the key properties of tert-butyl (8R,11R,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-11-(cyanomethyl)-5-hydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate?
tert-butyl (8R,11R,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-11-(cyanomethyl)-5-hydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate has a molecular weight of 785.92 g/mol, XLogP of 5.97, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8R,11R,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-11-(cyanomethyl)-5-hydroxy-4-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaene-8-carboxylate is sourced from PubChem (CID 15970370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).