tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexyl]carbamate

C33H59N3O12 — CID 91110062

IUPACtert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexyl]carbamate
SMILESCCC1=CCC(C)C(OC2C(NC(=O)OC(C)(C)C)CC(NCC(O)CNC(=O)OC(C)(C)C)C(OC3OCC(C)(O)CC3O)C2O)O1
InChIInChI=1S/C33H59N3O12/c1-10-20-12-11-18(2)27(44-20)45-26-22(36-30(41)48-32(6,7)8)13-21(34-15-19(37)16-35-29(40)47-31(3,4)5)25(24(26)39)46-28-23(38)14-33(9,42)17-43-28/h12,18-19,21-28,34,37-39,42H,10-11,13-17H2,1-9H3,(H,35,40)(H,36,41)
InChIKeyVBRCNRYXLUYRGA-UHFFFAOYSA-N
MW689.84 g/mol
LogP1.79
Rot. Bonds11

About tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexyl]carbamate (PubChem CID 91110062) has the molecular formula C33H59N3O12 and a molecular weight of 689.84 g/mol. Its IUPAC name is tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexyl]carbamate
PubChem CID91110062
Molecular FormulaC33H59N3O12
Molecular Weight689.84 g/mol
Exact Mass689.41
IUPAC Nametert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexyl]carbamate
SMILESCCC1=CCC(C)C(OC2C(NC(=O)OC(C)(C)C)CC(NCC(O)CNC(=O)OC(C)(C)C)C(OC3OCC(C)(O)CC3O)C2O)O1
InChIInChI=1S/C33H59N3O12/c1-10-20-12-11-18(2)27(44-20)45-26-22(36-30(41)48-32(6,7)8)13-21(34-15-19(37)16-35-29(40)47-31(3,4)5)25(24(26)39)46-28-23(38)14-33(9,42)17-43-28/h12,18-19,21-28,34,37-39,42H,10-11,13-17H2,1-9H3,(H,35,40)(H,36,41)
InChIKeyVBRCNRYXLUYRGA-UHFFFAOYSA-N
XLogP1.79
TPSA206.53 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 51.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexyl]carbamate (CID 91110062) is tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexyl]carbamate is CCC1=CCC(C)C(OC2C(NC(=O)OC(C)(C)C)CC(NCC(O)CNC(=O)OC(C)(C)C)C(OC3OCC(C)(O)CC3O)C2O)O1.
What is the InChIKey of tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexyl]carbamate?
The InChIKey is VBRCNRYXLUYRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N3O12/c1-10-20-12-11-18(2)27(44-20)45-26-22(36-30(41)48-32(6,7)8)13-21(34-15-19(37)16-35-29(40)47-31(3,4)5)25(24(26)39)46-28-23(38)14-33(9,42)17-43-28/h12,18-19,21-28,34,37-39,42H,10-11,13-17H2,1-9H3,(H,35,40)(H,36,41).
What are the key properties of tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexyl]carbamate has a molecular weight of 689.84 g/mol, XLogP of 1.79, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 91110062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).