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

C36H66N4O12 — CID 91186066

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

tert-butyl N-[4-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-[[3-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-propyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-methylcyclohexyl]carbamate (PubChem CID 91186066) has the molecular formula C36H66N4O12 and a molecular weight of 746.94 g/mol. Its IUPAC name is tert-butyl N-[4-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-[[3-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-propyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-methylcyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-[[3-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-propyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-methylcyclohexyl]carbamate
• PubChem CID: 91186066
• Molecular Formula: C36H66N4O12
• Molecular Weight: 746.94 g/mol
• Exact Mass: 746.47
• IUPAC Name: tert-butyl N-[4-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-[[3-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-propyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-methylcyclohexyl]carbamate
• SMILES: CCCC1=CCC(NCC(O)CCNC(=O)OC(C)(C)C)C(OC2C(NC(=O)OC(C)(C)C)CC(C)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
• InChI: InChI=1S/C36H66N4O12/c1-11-12-22-13-14-23(39-18-21(41)15-16-38-32(44)51-34(3,4)5)30(48-22)50-28-24(40-33(45)52-35(6,7)8)17-20(2)27(25(28)42)49-31-26(43)29(37-10)36(9,46)19-47-31/h13,20-21,23-31,37,39,41-43,46H,11-12,14-19H2,1-10H3,(H,38,44)(H,40,45)
• InChIKey: NCDYLKOFMHEOKO-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 218.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.94
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-[[3-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-propyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-methylcyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-[[3-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-propyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-methylcyclohexyl]carbamate (CID 91186066) is tert-butyl N-[4-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-[[3-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-propyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-methylcyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-[[3-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-propyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-methylcyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-[[3-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-propyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-methylcyclohexyl]carbamate is CCCC1=CCC(NCC(O)CCNC(=O)OC(C)(C)C)C(OC2C(NC(=O)OC(C)(C)C)CC(C)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1.

What is the InChIKey of tert-butyl N-[4-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-[[3-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-propyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-methylcyclohexyl]carbamate?

The InChIKey is NCDYLKOFMHEOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66N4O12/c1-11-12-22-13-14-23(39-18-21(41)15-16-38-32(44)51-34(3,4)5)30(48-22)50-28-24(40-33(45)52-35(6,7)8)17-20(2)27(25(28)42)49-31-26(43)29(37-10)36(9,46)19-47-31/h13,20-21,23-31,37,39,41-43,46H,11-12,14-19H2,1-10H3,(H,38,44)(H,40,45).

What are the key properties of tert-butyl N-[4-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-[[3-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-propyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-methylcyclohexyl]carbamate?

tert-butyl N-[4-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-[[3-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-propyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-methylcyclohexyl]carbamate has a molecular weight of 746.94 g/mol, XLogP of 1.77, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-[[3-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-propyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-methylcyclohexyl]carbamate is sourced from PubChem (CID 91186066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).