tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2S)-6-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate

C45H77N5O19 — CID 89340333

About tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2S)-6-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate

tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2S)-6-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate (PubChem CID 89340333) has the molecular formula C45H77N5O19 and a molecular weight of 992.13 g/mol. Its IUPAC name is tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2S)-6-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2S)-6-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate
• PubChem CID: 89340333
• Molecular Formula: C45H77N5O19
• Molecular Weight: 992.13 g/mol
• Exact Mass: 991.52
• IUPAC Name: tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2S)-6-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC[C@H](O)C(=O)N[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)C(O[C@H]2OC(C=O)CCC2NC(=O)OC(C)(C)C)C(O)[C@H]1O[C@H]1OC2COC(C)(C)O[C@H]2[C@H](NC(=O)OC(C)(C)C)C1O
• InChI: InChI=1S/C45H77N5O19/c1-41(2,3)66-37(56)46-18-17-26(52)34(55)47-24-19-25(49-39(58)68-43(7,8)9)32(63-35-23(16-15-22(20-51)61-35)48-38(57)67-42(4,5)6)30(54)31(24)64-36-29(53)28(50-40(59)69-44(10,11)12)33-27(62-36)21-60-45(13,14)65-33/h20,22-33,35-36,52-54H,15-19,21H2,1-14H3,(H,46,56)(H,47,55)(H,48,57)(H,49,58)(H,50,59)/t22?,23?,24-,25-,26+,27?,28-,29?,30?,31+,32?,33-,35-,36-/m1/s1
• InChIKey: HDYDQXPDJHUFDF-ZEPQEFMSSA-N
• XLogP: 1.90
• TPSA: 315.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.13
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2S)-6-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate?

The IUPAC name of tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2S)-6-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate (CID 89340333) is tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2S)-6-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2S)-6-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate?

The canonical SMILES for tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2S)-6-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate is CC(C)(C)OC(=O)NCC[C@H](O)C(=O)N[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)C(O[C@H]2OC(C=O)CCC2NC(=O)OC(C)(C)C)C(O)[C@H]1O[C@H]1OC2COC(C)(C)O[C@H]2[C@H](NC(=O)OC(C)(C)C)C1O.

What is the InChIKey of tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2S)-6-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate?

The InChIKey is HDYDQXPDJHUFDF-ZEPQEFMSSA-N. The full InChI is InChI=1S/C45H77N5O19/c1-41(2,3)66-37(56)46-18-17-26(52)34(55)47-24-19-25(49-39(58)68-43(7,8)9)32(63-35-23(16-15-22(20-51)61-35)48-38(57)67-42(4,5)6)30(54)31(24)64-36-29(53)28(50-40(59)69-44(10,11)12)33-27(62-36)21-60-45(13,14)65-33/h20,22-33,35-36,52-54H,15-19,21H2,1-14H3,(H,46,56)(H,47,55)(H,48,57)(H,49,58)(H,50,59)/t22?,23?,24-,25-,26+,27?,28-,29?,30?,31+,32?,33-,35-,36-/m1/s1.

What are the key properties of tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2S)-6-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate?

tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2S)-6-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate has a molecular weight of 992.13 g/mol, XLogP of 1.90, 13 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2S)-6-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate is sourced from PubChem (CID 89340333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).