tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate

C46H72N4O12S3 — CID 159087346

IUPACtert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate
SMILESCC[C@H]1O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@@H]2[C@H]2O[C@](C)(OC)C(C)(C)O[C@@H]21.CO[C@@]1(C)O[C@@H]2[C@H]3N=C(N(C)C(=O)OC(C)(C)C)S[C@H]3O[C@H](CSCc3ccccc3)[C@H]2OC1(C)C
InChIInChI=1S/C26H38N2O6S2.C20H34N2O6S/c1-24(2,3)34-23(29)28(7)22-27-18-20-19(32-25(4,5)26(6,30-8)33-20)17(31-21(18)36-22)15-35-14-16-12-10-9-11-13-16;1-10-11-13-14(27-20(7,24-9)19(5,6)26-13)12-15(25-11)29-16(21-12)22(8)17(23)28-18(2,3)4/h9-13,17-21H,14-15H2,1-8H3;11-15H,10H2,1-9H3/t17-,18-,19-,20-,21-,26+;11-,12-,13-,14-,15-,20+/m11/s1
InChIKeyKBPLDCXHJSCZMD-KOVDJONUSA-N
MW969.30 g/mol
LogP8.29
Rot. Bonds7

About tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate

tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate (PubChem CID 159087346) has the molecular formula C46H72N4O12S3 and a molecular weight of 969.30 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate
PubChem CID159087346
Molecular FormulaC46H72N4O12S3
Molecular Weight969.30 g/mol
Exact Mass968.43
IUPAC Nametert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate
SMILESCC[C@H]1O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@@H]2[C@H]2O[C@](C)(OC)C(C)(C)O[C@@H]21.CO[C@@]1(C)O[C@@H]2[C@H]3N=C(N(C)C(=O)OC(C)(C)C)S[C@H]3O[C@H](CSCc3ccccc3)[C@H]2OC1(C)C
InChIInChI=1S/C26H38N2O6S2.C20H34N2O6S/c1-24(2,3)34-23(29)28(7)22-27-18-20-19(32-25(4,5)26(6,30-8)33-20)17(31-21(18)36-22)15-35-14-16-12-10-9-11-13-16;1-10-11-13-14(27-20(7,24-9)19(5,6)26-13)12-15(25-11)29-16(21-12)22(8)17(23)28-18(2,3)4/h9-13,17-21H,14-15H2,1-8H3;11-15H,10H2,1-9H3/t17-,18-,19-,20-,21-,26+;11-,12-,13-,14-,15-,20+/m11/s1
InChIKeyKBPLDCXHJSCZMD-KOVDJONUSA-N
XLogP8.29
TPSA157.64 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.30
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate
CID 134401931
tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123961783
tert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate
CID 86701120
tert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate
CID 90269312
tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123381935
tert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate
CID 118131757
tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123802975
tert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate
CID 123873065
3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid
CID 90269323
tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 159389064
tert-butyl N-[(3aR,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123454586
tert-butyl N-[7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123651621

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate (CID 159087346) is tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate is CC[C@H]1O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@@H]2[C@H]2O[C@](C)(OC)C(C)(C)O[C@@H]21.CO[C@@]1(C)O[C@@H]2[C@H]3N=C(N(C)C(=O)OC(C)(C)C)S[C@H]3O[C@H](CSCc3ccccc3)[C@H]2OC1(C)C.
What is the InChIKey of tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate?
The InChIKey is KBPLDCXHJSCZMD-KOVDJONUSA-N. The full InChI is InChI=1S/C26H38N2O6S2.C20H34N2O6S/c1-24(2,3)34-23(29)28(7)22-27-18-20-19(32-25(4,5)26(6,30-8)33-20)17(31-21(18)36-22)15-35-14-16-12-10-9-11-13-16;1-10-11-13-14(27-20(7,24-9)19(5,6)26-13)12-15(25-11)29-16(21-12)22(8)17(23)28-18(2,3)4/h9-13,17-21H,14-15H2,1-8H3;11-15H,10H2,1-9H3/t17-,18-,19-,20-,21-,26+;11-,12-,13-,14-,15-,20+/m11/s1.
What are the key properties of tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate?
tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate has a molecular weight of 969.30 g/mol, XLogP of 8.29, 7 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate is sourced from PubChem (CID 159087346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).