methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate

C61H88N4O26 — CID 159202020

About methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate (PubChem CID 159202020) has the molecular formula C61H88N4O26 and a molecular weight of 1293.38 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate
• PubChem CID: 159202020
• Molecular Formula: C61H88N4O26
• Molecular Weight: 1293.38 g/mol
• Exact Mass: 1292.57
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(C)=O)cc2C(=O)NCCOCCN(CCOCCNC(=O)c2cc(COC(C)=O)ccc2O[C@@H]2O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)COCCOCCONC(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
• InChI: InChI=1S/C61H88N4O26/c1-35-36(2)53(86-42(8)69)58(90-52(35)57(74)76-13)88-48-16-14-44(32-81-39(5)66)30-46(48)55(72)62-18-22-77-24-20-65(50(71)34-80-27-26-79-28-29-83-64-60(75)91-61(10,11)12)21-25-78-23-19-63-56(73)47-31-45(33-82-40(6)67)15-17-49(47)89-59-54(87-43(9)70)51(85-41(7)68)37(3)38(4)84-59/h14-17,30-31,35-38,51-54,58-59H,18-29,32-34H2,1-13H3,(H,62,72)(H,63,73)(H,64,75)/t35-,36-,37+,38+,51-,52-,53+,54+,58+,59-/m0/s1
• InChIKey: FZLHJYBOSQRCHD-IQDYWLCQSA-N
• XLogP: 3.43
• TPSA: 357.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1293.38
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate (CID 159202020) is methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(C)=O)cc2C(=O)NCCOCCN(CCOCCNC(=O)c2cc(COC(C)=O)ccc2O[C@@H]2O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)COCCOCCONC(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate?

The InChIKey is FZLHJYBOSQRCHD-IQDYWLCQSA-N. The full InChI is InChI=1S/C61H88N4O26/c1-35-36(2)53(86-42(8)69)58(90-52(35)57(74)76-13)88-48-16-14-44(32-81-39(5)66)30-46(48)55(72)62-18-22-77-24-20-65(50(71)34-80-27-26-79-28-29-83-64-60(75)91-61(10,11)12)21-25-78-23-19-63-56(73)47-31-45(33-82-40(6)67)15-17-49(47)89-59-54(87-43(9)70)51(85-41(7)68)37(3)38(4)84-59/h14-17,30-31,35-38,51-54,58-59H,18-29,32-34H2,1-13H3,(H,62,72)(H,63,73)(H,64,75)/t35-,36-,37+,38+,51-,52-,53+,54+,58+,59-/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate has a molecular weight of 1293.38 g/mol, XLogP of 3.43, 35 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate is sourced from PubChem (CID 159202020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).