3-[5-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-oxopentoxy]-5-[3,5-bis[2-[2-[7-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxoheptoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid

C106H166N6O62 — CID 163574032

About 3-[5-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-oxopentoxy]-5-[3,5-bis[2-[2-[7-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxoheptoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid

3-[5-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-oxopentoxy]-5-[3,5-bis[2-[2-[7-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxoheptoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid (PubChem CID 163574032) has the molecular formula C106H166N6O62 and a molecular weight of 2516.47 g/mol. Its IUPAC name is 3-[5-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-oxopentoxy]-5-[3,5-bis[2-[2-[7-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxoheptoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-oxopentoxy]-5-[3,5-bis[2-[2-[7-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxoheptoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid
• PubChem CID: 163574032
• Molecular Formula: C106H166N6O62
• Molecular Weight: 2516.47 g/mol
• Exact Mass: 2515.00
• IUPAC Name: 3-[5-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-oxopentoxy]-5-[3,5-bis[2-[2-[7-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxoheptoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid
• SMILES: CC(=O)NC1[C@H](OCCCCC(=O)CCOCCNC(=O)COc2cc(OCC(=O)NCCOCCC(=O)CCCCO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)C(O)[C@@H]5O)C4O)[C@H](O)C3NC(C)=O)cc(-c3cc(OCC(=O)CCCOCCC(=O)NCCCO[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)C(O)[C@@H]6O)C5O)[C@H](O)C4NC(C)=O)cc(C(=O)O)c3)c2)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)C(O)[C@@H]3O)C2O)[C@@H]1O
• InChI: InChI=1S/C106H166N6O62/c1-46(122)110-70-79(137)91(169-104-88(146)94(76(134)61(37-116)163-104)172-101-85(143)82(140)73(131)58(34-113)160-101)64(40-119)166-98(70)154-20-6-4-10-52(125)13-23-152-26-17-108-68(129)44-158-56-30-50(31-57(33-56)159-45-69(130)109-18-27-153-24-14-53(126)11-5-7-21-155-99-71(111-47(2)123)80(138)92(65(41-120)167-99)170-105-89(147)95(77(135)62(38-117)164-105)173-102-86(144)83(141)74(132)59(35-114)161-102)49-28-51(97(149)150)32-55(29-49)157-43-54(127)12-8-19-151-25-15-67(128)107-16-9-22-156-100-72(112-48(3)124)81(139)93(66(42-121)168-100)171-106-90(148)96(78(136)63(39-118)165-106)174-103-87(145)84(142)75(133)60(36-115)162-103/h28-33,58-66,70-96,98-106,113-121,131-148H,4-27,34-45H2,1-3H3,(H,107,128)(H,108,129)(H,109,130)(H,110,122)(H,111,123)(H,112,124)(H,149,150)/t58?,59?,60?,61?,62?,63?,64?,65?,66?,70?,71?,72?,73-,74-,75-,76-,77-,78-,79+,80+,81+,82?,83?,84?,85-,86-,87-,88?,89?,90?,91+,92+,93+,94-,95-,96-,98+,99+,100+,101+,102+,103+,104-,105-,106-/m0/s1
• InChIKey: GBVWKLLTZUIHAZ-POQNBZLDSA-N
• XLogP: -17.20
• TPSA: 1030.84 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 61
• Rotatable Bonds: 71
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2516.47
LogP ≤ 5	-17.20
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	61

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-oxopentoxy]-5-[3,5-bis[2-[2-[7-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxoheptoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid?

The IUPAC name of 3-[5-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-oxopentoxy]-5-[3,5-bis[2-[2-[7-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxoheptoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid (CID 163574032) is 3-[5-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-oxopentoxy]-5-[3,5-bis[2-[2-[7-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxoheptoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid.

What is the SMILES notation for 3-[5-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-oxopentoxy]-5-[3,5-bis[2-[2-[7-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxoheptoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid?

The canonical SMILES for 3-[5-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-oxopentoxy]-5-[3,5-bis[2-[2-[7-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxoheptoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid is CC(=O)NC1[C@H](OCCCCC(=O)CCOCCNC(=O)COc2cc(OCC(=O)NCCOCCC(=O)CCCCO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)C(O)[C@@H]5O)C4O)[C@H](O)C3NC(C)=O)cc(-c3cc(OCC(=O)CCCOCCC(=O)NCCCO[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)C(O)[C@@H]6O)C5O)[C@H](O)C4NC(C)=O)cc(C(=O)O)c3)c2)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)C(O)[C@@H]3O)C2O)[C@@H]1O.

What is the InChIKey of 3-[5-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-oxopentoxy]-5-[3,5-bis[2-[2-[7-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxoheptoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid?

The InChIKey is GBVWKLLTZUIHAZ-POQNBZLDSA-N. The full InChI is InChI=1S/C106H166N6O62/c1-46(122)110-70-79(137)91(169-104-88(146)94(76(134)61(37-116)163-104)172-101-85(143)82(140)73(131)58(34-113)160-101)64(40-119)166-98(70)154-20-6-4-10-52(125)13-23-152-26-17-108-68(129)44-158-56-30-50(31-57(33-56)159-45-69(130)109-18-27-153-24-14-53(126)11-5-7-21-155-99-71(111-47(2)123)80(138)92(65(41-120)167-99)170-105-89(147)95(77(135)62(38-117)164-105)173-102-86(144)83(141)74(132)59(35-114)161-102)49-28-51(97(149)150)32-55(29-49)157-43-54(127)12-8-19-151-25-15-67(128)107-16-9-22-156-100-72(112-48(3)124)81(139)93(66(42-121)168-100)171-106-90(148)96(78(136)63(39-118)165-106)174-103-87(145)84(142)75(133)60(36-115)162-103/h28-33,58-66,70-96,98-106,113-121,131-148H,4-27,34-45H2,1-3H3,(H,107,128)(H,108,129)(H,109,130)(H,110,122)(H,111,123)(H,112,124)(H,149,150)/t58?,59?,60?,61?,62?,63?,64?,65?,66?,70?,71?,72?,73-,74-,75-,76-,77-,78-,79+,80+,81+,82?,83?,84?,85-,86-,87-,88?,89?,90?,91+,92+,93+,94-,95-,96-,98+,99+,100+,101+,102+,103+,104-,105-,106-/m0/s1.

What are the key properties of 3-[5-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-oxopentoxy]-5-[3,5-bis[2-[2-[7-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxoheptoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid?

3-[5-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-oxopentoxy]-5-[3,5-bis[2-[2-[7-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxoheptoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid has a molecular weight of 2516.47 g/mol, XLogP of -17.20, 71 rotatable bonds, 34 hydrogen bond donors, and 61 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-oxopentoxy]-5-[3,5-bis[2-[2-[7-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxoheptoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid is sourced from PubChem (CID 163574032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).