tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2R)-6-[[bis[2-(benzylamino)ethyl]amino]methyl]-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

C63H102N8O18 — CID 89340415

About tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2R)-6-[[bis[2-(benzylamino)ethyl]amino]methyl]-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-[(2R)-6-[[bis[2-(benzylamino)ethyl]amino]methyl]-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 89340415) has the molecular formula C63H102N8O18 and a molecular weight of 1259.55 g/mol. Its IUPAC name is tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2R)-6-[[bis[2-(benzylamino)ethyl]amino]methyl]-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-[(2R)-6-[[bis[2-(benzylamino)ethyl]amino]methyl]-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: 89340415
• Molecular Formula: C63H102N8O18
• Molecular Weight: 1259.55 g/mol
• Exact Mass: 1258.73
• IUPAC Name: tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2R)-6-[[bis[2-(benzylamino)ethyl]amino]methyl]-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(CN(CCNCc3ccccc3)CCNCc3ccccc3)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/C63H102N8O18/c1-59(2,3)86-55(76)66-28-27-44(72)52(75)67-42-33-43(69-57(78)88-61(7,8)9)50(48(74)49(42)84-54-47(73)46(70-58(79)89-62(10,11)12)51-45(82-54)37-80-63(13,14)85-51)83-53-41(68-56(77)87-60(4,5)6)26-25-40(81-53)36-71(31-29-64-34-38-21-17-15-18-22-38)32-30-65-35-39-23-19-16-20-24-39/h15-24,40-51,53-54,64-65,72-74H,25-37H2,1-14H3,(H,66,76)(H,67,75)(H,68,77)(H,69,78)(H,70,79)/t40?,41?,42-,43-,44+,45?,46-,47?,48?,49+,50?,51-,53-,54-/m1/s1
• InChIKey: TXVVKCYDSVNGOI-SEIZIGBUSA-N
• XLogP: 4.59
• TPSA: 325.79 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.55
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

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-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2R)-6-[[bis[2-(benzylamino)ethyl]amino]methyl]-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-[(2R)-6-[[bis[2-(benzylamino)ethyl]amino]methyl]-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 89340415) is tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2R)-6-[[bis[2-(benzylamino)ethyl]amino]methyl]-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-[(2R)-6-[[bis[2-(benzylamino)ethyl]amino]methyl]-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-[(2R)-6-[[bis[2-(benzylamino)ethyl]amino]methyl]-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(CN(CCNCc3ccccc3)CCNCc3ccccc3)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-[(2R)-6-[[bis[2-(benzylamino)ethyl]amino]methyl]-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 TXVVKCYDSVNGOI-SEIZIGBUSA-N. The full InChI is InChI=1S/C63H102N8O18/c1-59(2,3)86-55(76)66-28-27-44(72)52(75)67-42-33-43(69-57(78)88-61(7,8)9)50(48(74)49(42)84-54-47(73)46(70-58(79)89-62(10,11)12)51-45(82-54)37-80-63(13,14)85-51)83-53-41(68-56(77)87-60(4,5)6)26-25-40(81-53)36-71(31-29-64-34-38-21-17-15-18-22-38)32-30-65-35-39-23-19-16-20-24-39/h15-24,40-51,53-54,64-65,72-74H,25-37H2,1-14H3,(H,66,76)(H,67,75)(H,68,77)(H,69,78)(H,70,79)/t40?,41?,42-,43-,44+,45?,46-,47?,48?,49+,50?,51-,53-,54-/m1/s1.

What are the key properties of tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2R)-6-[[bis[2-(benzylamino)ethyl]amino]methyl]-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-[(2R)-6-[[bis[2-(benzylamino)ethyl]amino]methyl]-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 1259.55 g/mol, XLogP of 4.59, 24 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(6S,8R,8aS)-6-[(1S,4R,6R)-3-[(2R)-6-[[bis[2-(benzylamino)ethyl]amino]methyl]-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 89340415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).