tert-butyl N-[2-[2-[2-[[(2S)-2-hydroxy-3-[(1R,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,28S,29R,31R,32S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]-methylamino]ethoxy]ethoxy]ethyl]carbamate

C52H84N2O15 — CID 177028583

IUPACtert-butyl N-[2-[2-[2-[[(2S)-2-hydroxy-3-[(1R,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,28S,29R,31R,32S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]-methylamino]ethoxy]ethoxy]ethyl]carbamate
SMILESC=C1C[C@@H]2CC[C@]34C[C@@H](O)[C@H](O3)[C@H]3C[C@@H](O4)[C@H]4O[C@H](CC[C@@H]4O3)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN(C)CCOCCOCCNC(=O)OC(C)(C)C)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
InChIInChI=1S/C52H84N2O15/c1-30-21-35-9-11-40-31(2)22-37(62-40)13-14-52-28-39(57)48(68-52)45-27-46(67-52)49-41(65-45)12-10-36(64-49)23-33(55)24-38-43(26-42(63-35)32(30)3)66-44(47(38)59-8)25-34(56)29-54(7)16-18-61-20-19-60-17-15-53-50(58)69-51(4,5)6/h30,34-49,56-57H,2-3,9-29H2,1,4-8H3,(H,53,58)/t30-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-,46-,47-,48+,49+,52-/m1/s1
InChIKeyRIAWAPDHFWQXSS-PWNZDROJSA-N
MW977.24 g/mol
LogP4.95
Rot. Bonds14

About tert-butyl N-[2-[2-[2-[[(2S)-2-hydroxy-3-[(1R,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,28S,29R,31R,32S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]-methylamino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[[(2S)-2-hydroxy-3-[(1R,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,28S,29R,31R,32S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]-methylamino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 177028583) has the molecular formula C52H84N2O15 and a molecular weight of 977.24 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[(2S)-2-hydroxy-3-[(1R,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,28S,29R,31R,32S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]-methylamino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[[(2S)-2-hydroxy-3-[(1R,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,28S,29R,31R,32S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]-methylamino]ethoxy]ethoxy]ethyl]carbamate
PubChem CID177028583
Molecular FormulaC52H84N2O15
Molecular Weight977.24 g/mol
Exact Mass976.59
IUPAC Nametert-butyl N-[2-[2-[2-[[(2S)-2-hydroxy-3-[(1R,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,28S,29R,31R,32S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]-methylamino]ethoxy]ethoxy]ethyl]carbamate
SMILESC=C1C[C@@H]2CC[C@]34C[C@@H](O)[C@H](O3)[C@H]3C[C@@H](O4)[C@H]4O[C@H](CC[C@@H]4O3)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN(C)CCOCCOCCNC(=O)OC(C)(C)C)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
InChIInChI=1S/C52H84N2O15/c1-30-21-35-9-11-40-31(2)22-37(62-40)13-14-52-28-39(57)48(68-52)45-27-46(67-52)49-41(65-45)12-10-36(64-49)23-33(55)24-38-43(26-42(63-35)32(30)3)66-44(47(38)59-8)25-34(56)29-54(7)16-18-61-20-19-60-17-15-53-50(58)69-51(4,5)6/h30,34-49,56-57H,2-3,9-29H2,1,4-8H3,(H,53,58)/t30-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-,46-,47-,48+,49+,52-/m1/s1
InChIKeyRIAWAPDHFWQXSS-PWNZDROJSA-N
XLogP4.95
TPSA191.40 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.24
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[2-[[(2S)-2-hydroxy-3-[(1R,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,28S,29R,31R,32S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]-methylamino]ethoxy]ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[[(2S)-2-hydroxy-3-[(1R,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,28S,29R,31R,32S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]-methylamino]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[[(2S)-2-hydroxy-3-[(1R,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,28S,29R,31R,32S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]-methylamino]ethoxy]ethoxy]ethyl]carbamate (CID 177028583) is tert-butyl N-[2-[2-[2-[[(2S)-2-hydroxy-3-[(1R,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,28S,29R,31R,32S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]-methylamino]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[[(2S)-2-hydroxy-3-[(1R,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,28S,29R,31R,32S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]-methylamino]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[[(2S)-2-hydroxy-3-[(1R,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,28S,29R,31R,32S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]-methylamino]ethoxy]ethoxy]ethyl]carbamate is C=C1C[C@@H]2CC[C@]34C[C@@H](O)[C@H](O3)[C@H]3C[C@@H](O4)[C@H]4O[C@H](CC[C@@H]4O3)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN(C)CCOCCOCCNC(=O)OC(C)(C)C)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C.
What is the InChIKey of tert-butyl N-[2-[2-[2-[[(2S)-2-hydroxy-3-[(1R,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,28S,29R,31R,32S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]-methylamino]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is RIAWAPDHFWQXSS-PWNZDROJSA-N. The full InChI is InChI=1S/C52H84N2O15/c1-30-21-35-9-11-40-31(2)22-37(62-40)13-14-52-28-39(57)48(68-52)45-27-46(67-52)49-41(65-45)12-10-36(64-49)23-33(55)24-38-43(26-42(63-35)32(30)3)66-44(47(38)59-8)25-34(56)29-54(7)16-18-61-20-19-60-17-15-53-50(58)69-51(4,5)6/h30,34-49,56-57H,2-3,9-29H2,1,4-8H3,(H,53,58)/t30-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-,46-,47-,48+,49+,52-/m1/s1.
What are the key properties of tert-butyl N-[2-[2-[2-[[(2S)-2-hydroxy-3-[(1R,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,28S,29R,31R,32S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]-methylamino]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[[(2S)-2-hydroxy-3-[(1R,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,28S,29R,31R,32S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]-methylamino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 977.24 g/mol, XLogP of 4.95, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[[(2S)-2-hydroxy-3-[(1R,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,28S,29R,31R,32S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]-methylamino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 177028583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).