tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[6-[(2-hydroxyethylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate

C45H82N6O18 — CID 138569458

About tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[6-[(2-hydroxyethylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate

tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[6-[(2-hydroxyethylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 138569458) has the molecular formula C45H82N6O18 and a molecular weight of 995.17 g/mol. Its IUPAC name is tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[6-[(2-hydroxyethylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(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-[6-[(2-hydroxyethylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate
• PubChem CID: 138569458
• Molecular Formula: C45H82N6O18
• Molecular Weight: 995.17 g/mol
• Exact Mass: 994.57
• IUPAC Name: tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[6-[(2-hydroxyethylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)C1C(O)C(OC2C(NC(=O)C(O)CCNC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNCCO)CCC3NC(=O)OC(C)(C)C)C2O)OCC1(C)O
• InChI: InChI=1S/C45H82N6O18/c1-41(2,3)66-37(57)47-18-17-28(53)34(56)48-26-21-27(50-39(59)68-43(7,8)9)32(64-35-25(49-38(58)67-42(4,5)6)16-15-24(63-35)22-46-19-20-52)29(54)31(26)65-36-30(55)33(45(13,61)23-62-36)51(14)40(60)69-44(10,11)12/h24-33,35-36,46,52-55,61H,15-23H2,1-14H3,(H,47,57)(H,48,56)(H,49,58)(H,50,59)
• InChIKey: DJOTZABNEKMOOP-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 323.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.17
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[6-[(2-hydroxyethylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(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-[6-[(2-hydroxyethylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 138569458) is tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[6-[(2-hydroxyethylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(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-[6-[(2-hydroxyethylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(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-[6-[(2-hydroxyethylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1C(O)C(OC2C(NC(=O)C(O)CCNC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNCCO)CCC3NC(=O)OC(C)(C)C)C2O)OCC1(C)O.

What is the InChIKey of tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[6-[(2-hydroxyethylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?

The InChIKey is DJOTZABNEKMOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82N6O18/c1-41(2,3)66-37(57)47-18-17-28(53)34(56)48-26-21-27(50-39(59)68-43(7,8)9)32(64-35-25(49-38(58)67-42(4,5)6)16-15-24(63-35)22-46-19-20-52)29(54)31(26)65-36-30(55)33(45(13,61)23-62-36)51(14)40(60)69-44(10,11)12/h24-33,35-36,46,52-55,61H,15-23H2,1-14H3,(H,47,57)(H,48,56)(H,49,58)(H,50,59).

What are the key properties of tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[6-[(2-hydroxyethylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?

tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[6-[(2-hydroxyethylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 995.17 g/mol, XLogP of 0.86, 16 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-3-[6-[(2-hydroxyethylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 138569458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).