benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate

C102H159N11O41 — CID 172518185

About benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate

benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate (PubChem CID 172518185) has the molecular formula C102H159N11O41 and a molecular weight of 2195.43 g/mol. Its IUPAC name is benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate.

Molecular Properties

• Compound Name: benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate
• PubChem CID: 172518185
• Molecular Formula: C102H159N11O41
• Molecular Weight: 2195.43 g/mol
• Exact Mass: 2194.07
• IUPAC Name: benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate
• SMILES: CC(=O)N[C@@H]1[C@@H](OCCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@H](OCCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H](COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)O[C@H]1NC(=O)CCCCCCCCCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C102H159N11O41/c1-61(114)109-87-95(137-55-43-84(132)108-49-33-46-105-81(129)38-27-30-52-140-102-90(112-64(4)117)98(150-73(13)126)94(147-70(10)123)78(154-102)60-143-67(7)120)91(136-54-42-83(131)107-48-32-45-104-80(128)37-26-29-51-139-101-89(111-63(3)116)97(149-72(12)125)93(146-69(9)122)77(153-101)59-142-66(6)119)75(151-99(87)113-85(133)39-23-18-16-14-15-17-19-24-40-86(134)144-56-74-34-21-20-22-35-74)57-135-53-41-82(130)106-47-31-44-103-79(127)36-25-28-50-138-100-88(110-62(2)115)96(148-71(11)124)92(145-68(8)121)76(152-100)58-141-65(5)118/h20-22,34-35,75-78,87-102H,14-19,23-33,36-60H2,1-13H3,(H,103,127)(H,104,128)(H,105,129)(H,106,130)(H,107,131)(H,108,132)(H,109,114)(H,110,115)(H,111,116)(H,112,117)(H,113,133)/t75-,76-,77-,78-,87-,88-,89-,90-,91-,92+,93+,94+,95-,96-,97-,98-,99-,100-,101-,102-/m1/s1
• InChIKey: YKVNWDJJTPIJQF-DWNPAESXSA-N
• XLogP: 1.33
• TPSA: 675.40 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 41
• Rotatable Bonds: 73
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2195.43
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	41

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 benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate?

The IUPAC name of benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate (CID 172518185) is benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate.

What is the SMILES notation for benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate?

The canonical SMILES for benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate is CC(=O)N[C@@H]1[C@@H](OCCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@H](OCCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H](COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)O[C@H]1NC(=O)CCCCCCCCCCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate?

The InChIKey is YKVNWDJJTPIJQF-DWNPAESXSA-N. The full InChI is InChI=1S/C102H159N11O41/c1-61(114)109-87-95(137-55-43-84(132)108-49-33-46-105-81(129)38-27-30-52-140-102-90(112-64(4)117)98(150-73(13)126)94(147-70(10)123)78(154-102)60-143-67(7)120)91(136-54-42-83(131)107-48-32-45-104-80(128)37-26-29-51-139-101-89(111-63(3)116)97(149-72(12)125)93(146-69(9)122)77(153-101)59-142-66(6)119)75(151-99(87)113-85(133)39-23-18-16-14-15-17-19-24-40-86(134)144-56-74-34-21-20-22-35-74)57-135-53-41-82(130)106-47-31-44-103-79(127)36-25-28-50-138-100-88(110-62(2)115)96(148-71(11)124)92(145-68(8)121)76(152-100)58-141-65(5)118/h20-22,34-35,75-78,87-102H,14-19,23-33,36-60H2,1-13H3,(H,103,127)(H,104,128)(H,105,129)(H,106,130)(H,107,131)(H,108,132)(H,109,114)(H,110,115)(H,111,116)(H,112,117)(H,113,133)/t75-,76-,77-,78-,87-,88-,89-,90-,91-,92+,93+,94+,95-,96-,97-,98-,99-,100-,101-,102-/m1/s1.

What are the key properties of benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate?

benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate has a molecular weight of 2195.43 g/mol, XLogP of 1.33, 73 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate is sourced from PubChem (CID 172518185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).