(4S)-4-[2-[2-[2-[2-[[12,19-bis[2-[2-[2-[2-[[(2S)-4-carboxy-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxobutan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,13,20-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]ethoxy]ethoxycarbonylamino]-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-oxopentanoic acid

C102H156N6O60 — CID 11094524

About (4S)-4-[2-[2-[2-[2-[[12,19-bis[2-[2-[2-[2-[[(2S)-4-carboxy-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxobutan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,13,20-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]ethoxy]ethoxycarbonylamino]-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[2-[2-[2-[2-[[12,19-bis[2-[2-[2-[2-[[(2S)-4-carboxy-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxobutan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,13,20-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]ethoxy]ethoxycarbonylamino]-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11094524) has the molecular formula C102H156N6O60 and a molecular weight of 2426.35 g/mol. Its IUPAC name is (4S)-4-[2-[2-[2-[2-[[12,19-bis[2-[2-[2-[2-[[(2S)-4-carboxy-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxobutan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,13,20-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]ethoxy]ethoxycarbonylamino]-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[2-[2-[2-[2-[[12,19-bis[2-[2-[2-[2-[[(2S)-4-carboxy-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxobutan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,13,20-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]ethoxy]ethoxycarbonylamino]-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 11094524
• Molecular Formula: C102H156N6O60
• Molecular Weight: 2426.35 g/mol
• Exact Mass: 2424.93
• IUPAC Name: (4S)-4-[2-[2-[2-[2-[[12,19-bis[2-[2-[2-[2-[[(2S)-4-carboxy-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxobutan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,13,20-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]ethoxy]ethoxycarbonylamino]-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-oxopentanoic acid
• SMILES: COc1cc2c(cc1OCCOCCOCCOCCOC(=O)N[C@@H](CCC(=O)O)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(OCCOCCOCCOCCOC(=O)N[C@@H](CCC(=O)O)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(OC)c(OCCOCCOCCOCCOC(=O)N[C@@H](CCC(=O)O)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)cc1C2
• InChI: InChI=1S/C102H156N6O60/c1-142-58-37-49-34-53-41-62(155-29-23-149-17-11-146-14-20-152-26-32-158-101(140)104-56(5-8-71(117)118)92(137)107-95-83(131)80(128)89(68(47-113)161-95)167-98-86(134)77(125)74(122)65(44-110)164-98)60(144-3)39-51(53)36-54-42-63(156-30-24-150-18-12-147-15-21-153-27-33-159-102(141)105-57(6-9-72(119)120)93(138)108-96-84(132)81(129)90(69(48-114)162-96)168-99-87(135)78(126)75(123)66(45-111)165-99)59(143-2)38-50(54)35-52(49)40-61(58)154-28-22-148-16-10-145-13-19-151-25-31-157-100(139)103-55(4-7-70(115)116)91(136)106-94-82(130)79(127)88(67(46-112)160-94)166-97-85(133)76(124)73(121)64(43-109)163-97/h37-42,55-57,64-69,73-90,94-99,109-114,121-135H,4-36,43-48H2,1-3H3,(H,103,139)(H,104,140)(H,105,141)(H,106,136)(H,107,137)(H,108,138)(H,115,116)(H,117,118)(H,119,120)/t55-,56-,57-,64+,65+,66+,67+,68+,69+,73+,74+,75+,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,94+,95+,96+,97+,98+,99+/m0/s1
• InChIKey: BCDAPIOUBJUPHL-MGCZYHDVSA-N
• XLogP: -12.82
• TPSA: 960.54 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 57
• Rotatable Bonds: 72
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2426.35
LogP ≤ 5	-12.82
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	57

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 (4S)-4-[2-[2-[2-[2-[[12,19-bis[2-[2-[2-[2-[[(2S)-4-carboxy-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxobutan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,13,20-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]ethoxy]ethoxycarbonylamino]-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[2-[2-[2-[2-[[12,19-bis[2-[2-[2-[2-[[(2S)-4-carboxy-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxobutan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,13,20-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]ethoxy]ethoxycarbonylamino]-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-oxopentanoic acid (CID 11094524) is (4S)-4-[2-[2-[2-[2-[[12,19-bis[2-[2-[2-[2-[[(2S)-4-carboxy-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxobutan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,13,20-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]ethoxy]ethoxycarbonylamino]-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[2-[2-[2-[2-[[12,19-bis[2-[2-[2-[2-[[(2S)-4-carboxy-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxobutan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,13,20-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]ethoxy]ethoxycarbonylamino]-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[2-[2-[2-[2-[[12,19-bis[2-[2-[2-[2-[[(2S)-4-carboxy-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxobutan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,13,20-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]ethoxy]ethoxycarbonylamino]-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-oxopentanoic acid is COc1cc2c(cc1OCCOCCOCCOCCOC(=O)N[C@@H](CCC(=O)O)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(OCCOCCOCCOCCOC(=O)N[C@@H](CCC(=O)O)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(OC)c(OCCOCCOCCOCCOC(=O)N[C@@H](CCC(=O)O)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)cc1C2.

What is the InChIKey of (4S)-4-[2-[2-[2-[2-[[12,19-bis[2-[2-[2-[2-[[(2S)-4-carboxy-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxobutan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,13,20-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]ethoxy]ethoxycarbonylamino]-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is BCDAPIOUBJUPHL-MGCZYHDVSA-N. The full InChI is InChI=1S/C102H156N6O60/c1-142-58-37-49-34-53-41-62(155-29-23-149-17-11-146-14-20-152-26-32-158-101(140)104-56(5-8-71(117)118)92(137)107-95-83(131)80(128)89(68(47-113)161-95)167-98-86(134)77(125)74(122)65(44-110)164-98)60(144-3)39-51(53)36-54-42-63(156-30-24-150-18-12-147-15-21-153-27-33-159-102(141)105-57(6-9-72(119)120)93(138)108-96-84(132)81(129)90(69(48-114)162-96)168-99-87(135)78(126)75(123)66(45-111)165-99)59(143-2)38-50(54)35-52(49)40-61(58)154-28-22-148-16-10-145-13-19-151-25-31-157-100(139)103-55(4-7-70(115)116)91(136)106-94-82(130)79(127)88(67(46-112)160-94)166-97-85(133)76(124)73(121)64(43-109)163-97/h37-42,55-57,64-69,73-90,94-99,109-114,121-135H,4-36,43-48H2,1-3H3,(H,103,139)(H,104,140)(H,105,141)(H,106,136)(H,107,137)(H,108,138)(H,115,116)(H,117,118)(H,119,120)/t55-,56-,57-,64+,65+,66+,67+,68+,69+,73+,74+,75+,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,94+,95+,96+,97+,98+,99+/m0/s1.

What are the key properties of (4S)-4-[2-[2-[2-[2-[[12,19-bis[2-[2-[2-[2-[[(2S)-4-carboxy-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxobutan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,13,20-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]ethoxy]ethoxycarbonylamino]-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[2-[2-[2-[2-[[12,19-bis[2-[2-[2-[2-[[(2S)-4-carboxy-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxobutan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,13,20-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]ethoxy]ethoxycarbonylamino]-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 2426.35 g/mol, XLogP of -12.82, 72 rotatable bonds, 30 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[2-[2-[2-[2-[[12,19-bis[2-[2-[2-[2-[[(2S)-4-carboxy-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxobutan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,13,20-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]ethoxy]ethoxycarbonylamino]-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11094524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).