2-[2-[2-[[13,19-bis[2-[2-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]-6,12,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C90H138N6O51 — CID 101260087

About 2-[2-[2-[[13,19-bis[2-[2-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]-6,12,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamate

2-[2-[2-[[13,19-bis[2-[2-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]-6,12,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 101260087) has the molecular formula C90H138N6O51 and a molecular weight of 2120.09 g/mol. Its IUPAC name is 2-[2-[2-[[13,19-bis[2-[2-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]-6,12,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[2-[[13,19-bis[2-[2-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]-6,12,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 101260087
• Molecular Formula: C90H138N6O51
• Molecular Weight: 2120.09 g/mol
• Exact Mass: 2118.84
• IUPAC Name: 2-[2-[2-[[13,19-bis[2-[2-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]-6,12,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: COc1cc2c(cc1OCCOCCOCCOC(=O)N[C@@H](C)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)Cc1cc(OC)c(OCCOCCOCCOC(=O)N[C@@H](C)C(=O)N[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc1Cc1cc(OCCOCCOCCOC(=O)N[C@@H](C)C(=O)N[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c(OC)cc1C2
• InChI: InChI=1S/C90H138N6O51/c1-40(79(118)94-82-70(112)67(109)76(58(37-100)139-82)145-85-73(115)64(106)61(103)55(34-97)142-85)91-88(121)136-22-16-130-10-7-127-13-19-133-52-31-46-26-45-30-51(126-6)54(135-21-15-129-9-12-132-18-24-138-90(123)93-42(3)81(120)96-84-72(114)69(111)78(60(39-102)141-84)147-87-75(117)66(108)63(105)57(36-99)144-87)33-48(45)27-47-32-53(50(125-5)29-44(47)25-43(46)28-49(52)124-4)134-20-14-128-8-11-131-17-23-137-89(122)92-41(2)80(119)95-83-71(113)68(110)77(59(38-101)140-83)146-86-74(116)65(107)62(104)56(35-98)143-86/h28-33,40-42,55-78,82-87,97-117H,7-27,34-39H2,1-6H3,(H,91,121)(H,92,122)(H,93,123)(H,94,118)(H,95,119)(H,96,120)/t40-,41-,42-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,82+,83+,84+,85-,86-,87-/m0/s1
• InChIKey: VKPXMTQTBCNVOV-UDYWBVJCSA-N
• XLogP: -12.40
• TPSA: 820.95 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 51
• Rotatable Bonds: 54
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2120.09
LogP ≤ 5	-12.40
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[13,19-bis[2-[2-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]-6,12,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of 2-[2-[2-[[13,19-bis[2-[2-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]-6,12,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 101260087) is 2-[2-[2-[[13,19-bis[2-[2-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]-6,12,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 2-[2-[2-[[13,19-bis[2-[2-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]-6,12,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 2-[2-[2-[[13,19-bis[2-[2-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]-6,12,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamate is COc1cc2c(cc1OCCOCCOCCOC(=O)N[C@@H](C)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)Cc1cc(OC)c(OCCOCCOCCOC(=O)N[C@@H](C)C(=O)N[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc1Cc1cc(OCCOCCOCCOC(=O)N[C@@H](C)C(=O)N[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c(OC)cc1C2.

What is the InChIKey of 2-[2-[2-[[13,19-bis[2-[2-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]-6,12,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is VKPXMTQTBCNVOV-UDYWBVJCSA-N. The full InChI is InChI=1S/C90H138N6O51/c1-40(79(118)94-82-70(112)67(109)76(58(37-100)139-82)145-85-73(115)64(106)61(103)55(34-97)142-85)91-88(121)136-22-16-130-10-7-127-13-19-133-52-31-46-26-45-30-51(126-6)54(135-21-15-129-9-12-132-18-24-138-90(123)93-42(3)81(120)96-84-72(114)69(111)78(60(39-102)141-84)147-87-75(117)66(108)63(105)57(36-99)144-87)33-48(45)27-47-32-53(50(125-5)29-44(47)25-43(46)28-49(52)124-4)134-20-14-128-8-11-131-17-23-137-89(122)92-41(2)80(119)95-83-71(113)68(110)77(59(38-101)140-83)146-86-74(116)65(107)62(104)56(35-98)143-86/h28-33,40-42,55-78,82-87,97-117H,7-27,34-39H2,1-6H3,(H,91,121)(H,92,122)(H,93,123)(H,94,118)(H,95,119)(H,96,120)/t40-,41-,42-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,82+,83+,84+,85-,86-,87-/m0/s1.

What are the key properties of 2-[2-[2-[[13,19-bis[2-[2-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]-6,12,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

2-[2-[2-[[13,19-bis[2-[2-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]-6,12,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 2120.09 g/mol, XLogP of -12.40, 54 rotatable bonds, 27 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[13,19-bis[2-[2-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]-6,12,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 101260087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).