tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-2-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate

C39H70N4O16 — CID 91100481

About tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-2-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate

tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-2-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate (PubChem CID 91100481) has the molecular formula C39H70N4O16 and a molecular weight of 851.00 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-2-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-2-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate
• PubChem CID: 91100481
• Molecular Formula: C39H70N4O16
• Molecular Weight: 851.00 g/mol
• Exact Mass: 850.48
• IUPAC Name: tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-2-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate
• SMILES: C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)C(O[C@H]2OC(CNC(=O)OC(C)(C)C)CCC2NC(=O)OC(C)(C)C)C(O)[C@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C1O
• InChI: InChI=1S/C39H70N4O16/c1-19-16-22(42-34(50)58-38(8,9)10)29(27(47)28(19)54-31-26(46)24(25(45)23(18-44)53-31)43-35(51)59-39(11,12)13)55-30-21(41-33(49)57-37(5,6)7)15-14-20(52-30)17-40-32(48)56-36(2,3)4/h19-31,44-47H,14-18H2,1-13H3,(H,40,48)(H,41,49)(H,42,50)(H,43,51)/t19-,20?,21?,22+,23?,24+,25-,26?,27?,28+,29?,30-,31-/m1/s1
• InChIKey: NPPSAHPEGWBSRC-WRLANIHYSA-N
• XLogP: 2.31
• TPSA: 271.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.00
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	8
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-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-2-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-2-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate (CID 91100481) is tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-2-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-2-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-2-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate is C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)C(O[C@H]2OC(CNC(=O)OC(C)(C)C)CCC2NC(=O)OC(C)(C)C)C(O)[C@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C1O.

What is the InChIKey of tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-2-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate?

The InChIKey is NPPSAHPEGWBSRC-WRLANIHYSA-N. The full InChI is InChI=1S/C39H70N4O16/c1-19-16-22(42-34(50)58-38(8,9)10)29(27(47)28(19)54-31-26(46)24(25(45)23(18-44)53-31)43-35(51)59-39(11,12)13)55-30-21(41-33(49)57-37(5,6)7)15-14-20(52-30)17-40-32(48)56-36(2,3)4/h19-31,44-47H,14-18H2,1-13H3,(H,40,48)(H,41,49)(H,42,50)(H,43,51)/t19-,20?,21?,22+,23?,24+,25-,26?,27?,28+,29?,30-,31-/m1/s1.

What are the key properties of tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-2-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate?

tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-2-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate has a molecular weight of 851.00 g/mol, XLogP of 2.31, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-2-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate is sourced from PubChem (CID 91100481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).