[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C86H133N3O26 — CID 24749192

About [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 24749192) has the molecular formula C86H133N3O26 and a molecular weight of 1625.00 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 24749192
• Molecular Formula: C86H133N3O26
• Molecular Weight: 1625.00 g/mol
• Exact Mass: 1623.92
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](O[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](O[C@@H]3C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O3)[C@H]2OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)N=[N+]=[N-]
• InChI: InChI=1S/C86H133N3O26/c1-23-24-25-26-27-28-29-30-31-32-33-40-45-59(100-47-56-41-36-34-37-42-56)65(101-48-57-43-38-35-39-44-57)58(88-89-87)49-102-73-71(114-79(97)85(17,18)19)70(113-78(96)84(14,15)16)67(62(108-73)51-103-75(93)81(5,6)7)111-74-72(115-80(98)86(20,21)22)69(68(112-77(95)83(11,12)13)63(109-74)52-104-76(94)82(8,9)10)110-64-46-60(105-54(3)91)66(106-55(4)92)61(107-64)50-99-53(2)90/h34-39,41-44,58-74H,23-33,40,45-52H2,1-22H3/t58-,59+,60+,61+,62+,63+,64+,65-,66+,67+,68-,69-,70-,71+,72+,73-,74-/m0/s1
• InChIKey: UBKUXZFBCRWAKK-LLEPQJGDSA-N
• XLogP: 14.72
• TPSA: 359.30 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 41
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1625.00
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 24749192) is [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](O[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](O[C@@H]3C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O3)[C@H]2OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)N=[N+]=[N-].

What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is UBKUXZFBCRWAKK-LLEPQJGDSA-N. The full InChI is InChI=1S/C86H133N3O26/c1-23-24-25-26-27-28-29-30-31-32-33-40-45-59(100-47-56-41-36-34-37-42-56)65(101-48-57-43-38-35-39-44-57)58(88-89-87)49-102-73-71(114-79(97)85(17,18)19)70(113-78(96)84(14,15)16)67(62(108-73)51-103-75(93)81(5,6)7)111-74-72(115-80(98)86(20,21)22)69(68(112-77(95)83(11,12)13)63(109-74)52-104-76(94)82(8,9)10)110-64-46-60(105-54(3)91)66(106-55(4)92)61(107-64)50-99-53(2)90/h34-39,41-44,58-74H,23-33,40,45-52H2,1-22H3/t58-,59+,60+,61+,62+,63+,64+,65-,66+,67+,68-,69-,70-,71+,72+,73-,74-/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1625.00 g/mol, XLogP of 14.72, 41 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 24749192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).