tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[3-methyl-6-[[(4-nitrosophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate

C43H67N5O15 — CID 91030793

About tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[3-methyl-6-[[(4-nitrosophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate

tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[3-methyl-6-[[(4-nitrosophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 91030793) has the molecular formula C43H67N5O15 and a molecular weight of 894.03 g/mol. Its IUPAC name is tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[3-methyl-6-[[(4-nitrosophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[3-methyl-6-[[(4-nitrosophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate
• PubChem CID: 91030793
• Molecular Formula: C43H67N5O15
• Molecular Weight: 894.03 g/mol
• Exact Mass: 893.46
• IUPAC Name: tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[3-methyl-6-[[(4-nitrosophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate
• SMILES: CC1CC=C(CNC(=O)OCc2ccc(N=O)cc2)OC1C1C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC2OCC(C)(O)C(N(C)C(=O)OC(C)(C)C)C2O)C1O
• InChI: InChI=1S/C43H67N5O15/c1-23-13-18-26(20-44-36(51)57-21-24-14-16-25(47-56)17-15-24)59-32(23)29-27(45-37(52)61-40(2,3)4)19-28(46-38(53)62-41(5,6)7)33(30(29)49)60-35-31(50)34(43(11,55)22-58-35)48(12)39(54)63-42(8,9)10/h14-18,23,27-35,49-50,55H,13,19-22H2,1-12H3,(H,44,51)(H,45,52)(H,46,53)
• InChIKey: NSHDNCFZTVCGAY-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 262.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.03
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[3-methyl-6-[[(4-nitrosophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[3-methyl-6-[[(4-nitrosophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 91030793) is tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[3-methyl-6-[[(4-nitrosophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[3-methyl-6-[[(4-nitrosophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[3-methyl-6-[[(4-nitrosophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate is CC1CC=C(CNC(=O)OCc2ccc(N=O)cc2)OC1C1C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC2OCC(C)(O)C(N(C)C(=O)OC(C)(C)C)C2O)C1O.

What is the InChIKey of tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[3-methyl-6-[[(4-nitrosophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?

The InChIKey is NSHDNCFZTVCGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H67N5O15/c1-23-13-18-26(20-44-36(51)57-21-24-14-16-25(47-56)17-15-24)59-32(23)29-27(45-37(52)61-40(2,3)4)19-28(46-38(53)62-41(5,6)7)33(30(29)49)60-35-31(50)34(43(11,55)22-58-35)48(12)39(54)63-42(8,9)10/h14-18,23,27-35,49-50,55H,13,19-22H2,1-12H3,(H,44,51)(H,45,52)(H,46,53).

What are the key properties of tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[3-methyl-6-[[(4-nitrosophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?

tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[3-methyl-6-[[(4-nitrosophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 894.03 g/mol, XLogP of 4.88, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[3-methyl-6-[[(4-nitrosophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 91030793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).