N-[5-[(2S,3R,4S,5S,6R)-5-[[(2S,4aR,6R,7R,8R,8aR)-8-[(2S,3S,4S,5S,6S)-3-azido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(iminoazaniumylideneamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]-N-benzylcarbamate

C67H73N7O15 — CID 121396119

About N-[5-[(2S,3R,4S,5S,6R)-5-[[(2S,4aR,6R,7R,8R,8aR)-8-[(2S,3S,4S,5S,6S)-3-azido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(iminoazaniumylideneamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]-N-benzylcarbamate

N-[5-[(2S,3R,4S,5S,6R)-5-[[(2S,4aR,6R,7R,8R,8aR)-8-[(2S,3S,4S,5S,6S)-3-azido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(iminoazaniumylideneamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]-N-benzylcarbamate (PubChem CID 121396119) has the molecular formula C67H73N7O15 and a molecular weight of 1216.35 g/mol. Its IUPAC name is N-[5-[(2S,3R,4S,5S,6R)-5-[[(2S,4aR,6R,7R,8R,8aR)-8-[(2S,3S,4S,5S,6S)-3-azido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(iminoazaniumylideneamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]-N-benzylcarbamate.

Molecular Properties

• Compound Name: N-[5-[(2S,3R,4S,5S,6R)-5-[[(2S,4aR,6R,7R,8R,8aR)-8-[(2S,3S,4S,5S,6S)-3-azido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(iminoazaniumylideneamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]-N-benzylcarbamate
• PubChem CID: 121396119
• Molecular Formula: C67H73N7O15
• Molecular Weight: 1216.35 g/mol
• Exact Mass: 1215.52
• IUPAC Name: N-[5-[(2S,3R,4S,5S,6R)-5-[[(2S,4aR,6R,7R,8R,8aR)-8-[(2S,3S,4S,5S,6S)-3-azido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(iminoazaniumylideneamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]-N-benzylcarbamate
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](N=[N+]=N)[C@@H](O[C@@H]3[C@H](OCc4ccc5ccccc5c4)[C@@H](OCc4ccc5ccccc5c4)[C@@H](OCCCCCN(Cc4ccccc4)C(=O)[O-])O[C@@H]3COCc3ccccc3)O[C@@H]3CO[C@H](c4ccccc4)O[C@H]23)[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]1O
• InChI: InChI=1S/C67H73N7O15/c1-42-56(75)57(76)54(70-72-68)64(84-42)89-60-55(71-73-69)65(85-53-41-83-63(87-58(53)60)49-24-10-4-11-25-49)88-59-52(40-79-37-44-20-8-3-9-21-44)86-66(80-33-17-5-16-32-74(67(77)78)36-43-18-6-2-7-19-43)62(82-39-46-29-31-48-23-13-15-27-51(48)35-46)61(59)81-38-45-28-30-47-22-12-14-26-50(47)34-45/h2-4,6-15,18-31,34-35,42,52-66,69,75-76H,5,16-17,32-33,36-41H2,1H3/t42-,52+,53+,54-,55+,56+,57-,58-,59-,60+,61-,62+,63-,64-,65+,66-/m0/s1
• InChIKey: KWTBFNTUPZDZCI-ZVRIKLOZSA-N
• XLogP: 9.11
• TPSA: 284.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.35
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,3R,4S,5S,6R)-5-[[(2S,4aR,6R,7R,8R,8aR)-8-[(2S,3S,4S,5S,6S)-3-azido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(iminoazaniumylideneamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]-N-benzylcarbamate?

The IUPAC name of N-[5-[(2S,3R,4S,5S,6R)-5-[[(2S,4aR,6R,7R,8R,8aR)-8-[(2S,3S,4S,5S,6S)-3-azido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(iminoazaniumylideneamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]-N-benzylcarbamate (CID 121396119) is N-[5-[(2S,3R,4S,5S,6R)-5-[[(2S,4aR,6R,7R,8R,8aR)-8-[(2S,3S,4S,5S,6S)-3-azido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(iminoazaniumylideneamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]-N-benzylcarbamate.

What is the SMILES notation for N-[5-[(2S,3R,4S,5S,6R)-5-[[(2S,4aR,6R,7R,8R,8aR)-8-[(2S,3S,4S,5S,6S)-3-azido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(iminoazaniumylideneamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]-N-benzylcarbamate?

The canonical SMILES for N-[5-[(2S,3R,4S,5S,6R)-5-[[(2S,4aR,6R,7R,8R,8aR)-8-[(2S,3S,4S,5S,6S)-3-azido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(iminoazaniumylideneamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]-N-benzylcarbamate is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](N=[N+]=N)[C@@H](O[C@@H]3[C@H](OCc4ccc5ccccc5c4)[C@@H](OCc4ccc5ccccc5c4)[C@@H](OCCCCCN(Cc4ccccc4)C(=O)[O-])O[C@@H]3COCc3ccccc3)O[C@@H]3CO[C@H](c4ccccc4)O[C@H]23)[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]1O.

What is the InChIKey of N-[5-[(2S,3R,4S,5S,6R)-5-[[(2S,4aR,6R,7R,8R,8aR)-8-[(2S,3S,4S,5S,6S)-3-azido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(iminoazaniumylideneamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]-N-benzylcarbamate?

The InChIKey is KWTBFNTUPZDZCI-ZVRIKLOZSA-N. The full InChI is InChI=1S/C67H73N7O15/c1-42-56(75)57(76)54(70-72-68)64(84-42)89-60-55(71-73-69)65(85-53-41-83-63(87-58(53)60)49-24-10-4-11-25-49)88-59-52(40-79-37-44-20-8-3-9-21-44)86-66(80-33-17-5-16-32-74(67(77)78)36-43-18-6-2-7-19-43)62(82-39-46-29-31-48-23-13-15-27-51(48)35-46)61(59)81-38-45-28-30-47-22-12-14-26-50(47)34-45/h2-4,6-15,18-31,34-35,42,52-66,69,75-76H,5,16-17,32-33,36-41H2,1H3/t42-,52+,53+,54-,55+,56+,57-,58-,59-,60+,61-,62+,63-,64-,65+,66-/m0/s1.

What are the key properties of N-[5-[(2S,3R,4S,5S,6R)-5-[[(2S,4aR,6R,7R,8R,8aR)-8-[(2S,3S,4S,5S,6S)-3-azido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(iminoazaniumylideneamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]-N-benzylcarbamate?

N-[5-[(2S,3R,4S,5S,6R)-5-[[(2S,4aR,6R,7R,8R,8aR)-8-[(2S,3S,4S,5S,6S)-3-azido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(iminoazaniumylideneamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]-N-benzylcarbamate has a molecular weight of 1216.35 g/mol, XLogP of 9.11, 26 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2S,3R,4S,5S,6R)-5-[[(2S,4aR,6R,7R,8R,8aR)-8-[(2S,3S,4S,5S,6S)-3-azido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(iminoazaniumylideneamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]-N-benzylcarbamate is sourced from PubChem (CID 121396119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).