(3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C68H87N3O10 — CID 11854013

About (3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 11854013) has the molecular formula C68H87N3O10 and a molecular weight of 1106.45 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

• Compound Name: (3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• PubChem CID: 11854013
• Molecular Formula: C68H87N3O10
• Molecular Weight: 1106.45 g/mol
• Exact Mass: 1105.64
• IUPAC Name: (3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• SMILES: CCCCCCCCCCCCCC[C@@H](OCc1ccc(OC)cc1)C(OCc1ccc(OC)cc1)[C@H](COC1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N=[N+]=[N-]
• InChI: InChI=1S/C68H87N3O10/c1-4-5-6-7-8-9-10-11-12-13-14-27-36-62(75-46-57-37-41-59(72-2)42-38-57)64(76-50-58-39-43-60(73-3)44-40-58)61(70-71-69)51-80-68-67(79-49-56-34-25-18-26-35-56)66(78-48-55-32-23-17-24-33-55)65(77-47-54-30-21-16-22-31-54)63(81-68)52-74-45-53-28-19-15-20-29-53/h15-26,28-35,37-44,61-68H,4-14,27,36,45-52H2,1-3H3/t61-,62+,63+,64?,65-,66-,67+,68?/m0/s1
• InChIKey: KVFPPURZRCJROK-PFXMSIDXSA-N
• XLogP: 15.66
• TPSA: 141.06 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.45
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 (3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The IUPAC name of (3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 11854013) is (3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

What is the SMILES notation for (3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The canonical SMILES for (3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CCCCCCCCCCCCCC[C@@H](OCc1ccc(OC)cc1)C(OCc1ccc(OC)cc1)[C@H](COC1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N=[N+]=[N-].

What is the InChIKey of (3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The InChIKey is KVFPPURZRCJROK-PFXMSIDXSA-N. The full InChI is InChI=1S/C68H87N3O10/c1-4-5-6-7-8-9-10-11-12-13-14-27-36-62(75-46-57-37-41-59(72-2)42-38-57)64(76-50-58-39-43-60(73-3)44-40-58)61(70-71-69)51-80-68-67(79-49-56-34-25-18-26-35-56)66(78-48-55-32-23-17-24-33-55)65(77-47-54-30-21-16-22-31-54)63(81-68)52-74-45-53-28-19-15-20-29-53/h15-26,28-35,37-44,61-68H,4-14,27,36,45-52H2,1-3H3/t61-,62+,63+,64?,65-,66-,67+,68?/m0/s1.

What are the key properties of (3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

(3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 1106.45 g/mol, XLogP of 15.66, 40 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 11854013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).