[(2S,4aR,6R,7R,8R,8aR)-6-[(2R,3S,4S,5R,6S)-6-[5-[benzyl(carboxy)amino]pentoxy]-4,5-bis(naphthalen-2-ylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]imino-iminoazanium

About [(2S,4aR,6R,7R,8R,8aR)-6-[(2R,3S,4S,5R,6S)-6-[5-[benzyl(carboxy)amino]pentoxy]-4,5-bis(naphthalen-2-ylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]imino-iminoazanium

[(2S,4aR,6R,7R,8R,8aR)-6-[(2R,3S,4S,5R,6S)-6-[5-[benzyl(carboxy)amino]pentoxy]-4,5-bis(naphthalen-2-ylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]imino-iminoazanium (PubChem CID 121396125) has the molecular formula C61H65N4O12+ and a molecular weight of 1046.21 g/mol. Its IUPAC name is [(2S,4aR,6R,7R,8R,8aR)-6-[(2R,3S,4S,5R,6S)-6-[5-[benzyl(carboxy)amino]pentoxy]-4,5-bis(naphthalen-2-ylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]imino-iminoazanium.

Molecular Properties

Compound Name	[(2S,4aR,6R,7R,8R,8aR)-6-[(2R,3S,4S,5R,6S)-6-[5-[benzyl(carboxy)amino]pentoxy]-4,5-bis(naphthalen-2-ylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]imino-iminoazanium
PubChem CID	121396125
Molecular Formula	C61H65N4O12+
Molecular Weight	1046.21 g/mol
Exact Mass	1045.46
IUPAC Name	[(2S,4aR,6R,7R,8R,8aR)-6-[(2R,3S,4S,5R,6S)-6-[5-[benzyl(carboxy)amino]pentoxy]-4,5-bis(naphthalen-2-ylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]imino-iminoazanium
SMILES	N=[N+]=N[C@H]1[C@@H](O[C@@H]2[C@H](OCc3ccc4ccccc4c3)[C@@H](OCc3ccc4ccccc4c3)[C@@H](OCCCCCN(Cc3ccccc3)C(=O)O)O[C@@H]2COCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O
InChI	InChI=1S/C61H64N4O12/c62-64-63-52-53(66)54-51(40-73-58(76-54)47-23-9-3-10-24-47)74-59(52)77-55-50(39-69-36-42-19-7-2-8-20-42)75-60(70-32-16-4-15-31-65(61(67)68)35-41-17-5-1-6-18-41)57(72-38-44-28-30-46-22-12-14-26-49(46)34-44)56(55)71-37-43-27-29-45-21-11-13-25-48(45)33-43/h1-3,5-14,17-30,33-34,50-60,62,66H,4,15-16,31-32,35-40H2/p+1/t50-,51-,52-,53-,54+,55+,56+,57-,58+,59-,60+/m1/s1
InChIKey	ONZDJXDVKCLWLN-DRYZBFSMSA-O
XLogP	10.28
TPSA	194.15 Å²
H-Bond Donors	3
H-Bond Acceptors	13
Rotatable Bonds	23
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.21
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,6R,7R,8R,8aR)-6-[(2R,3S,4S,5R,6S)-6-[5-[benzyl(carboxy)amino]pentoxy]-4,5-bis(naphthalen-2-ylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]imino-iminoazanium?

The IUPAC name of [(2S,4aR,6R,7R,8R,8aR)-6-[(2R,3S,4S,5R,6S)-6-[5-[benzyl(carboxy)amino]pentoxy]-4,5-bis(naphthalen-2-ylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]imino-iminoazanium (CID 121396125) is [(2S,4aR,6R,7R,8R,8aR)-6-[(2R,3S,4S,5R,6S)-6-[5-[benzyl(carboxy)amino]pentoxy]-4,5-bis(naphthalen-2-ylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]imino-iminoazanium.

What is the SMILES notation for [(2S,4aR,6R,7R,8R,8aR)-6-[(2R,3S,4S,5R,6S)-6-[5-[benzyl(carboxy)amino]pentoxy]-4,5-bis(naphthalen-2-ylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]imino-iminoazanium?

The canonical SMILES for [(2S,4aR,6R,7R,8R,8aR)-6-[(2R,3S,4S,5R,6S)-6-[5-[benzyl(carboxy)amino]pentoxy]-4,5-bis(naphthalen-2-ylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]imino-iminoazanium is N=[N+]=N[C@H]1[C@@H](O[C@@H]2[C@H](OCc3ccc4ccccc4c3)[C@@H](OCc3ccc4ccccc4c3)[C@@H](OCCCCCN(Cc3ccccc3)C(=O)O)O[C@@H]2COCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O.

What is the InChIKey of [(2S,4aR,6R,7R,8R,8aR)-6-[(2R,3S,4S,5R,6S)-6-[5-[benzyl(carboxy)amino]pentoxy]-4,5-bis(naphthalen-2-ylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]imino-iminoazanium?

The InChIKey is ONZDJXDVKCLWLN-DRYZBFSMSA-O. The full InChI is InChI=1S/C61H64N4O12/c62-64-63-52-53(66)54-51(40-73-58(76-54)47-23-9-3-10-24-47)74-59(52)77-55-50(39-69-36-42-19-7-2-8-20-42)75-60(70-32-16-4-15-31-65(61(67)68)35-41-17-5-1-6-18-41)57(72-38-44-28-30-46-22-12-14-26-49(46)34-44)56(55)71-37-43-27-29-45-21-11-13-25-48(45)33-43/h1-3,5-14,17-30,33-34,50-60,62,66H,4,15-16,31-32,35-40H2/p+1/t50-,51-,52-,53-,54+,55+,56+,57-,58+,59-,60+/m1/s1.

What are the key properties of [(2S,4aR,6R,7R,8R,8aR)-6-[(2R,3S,4S,5R,6S)-6-[5-[benzyl(carboxy)amino]pentoxy]-4,5-bis(naphthalen-2-ylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]imino-iminoazanium?

Where does this data come from?

All data for [(2S,4aR,6R,7R,8R,8aR)-6-[(2R,3S,4S,5R,6S)-6-[5-[benzyl(carboxy)amino]pentoxy]-4,5-bis(naphthalen-2-ylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]imino-iminoazanium is sourced from PubChem (CID 121396125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).