[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[10-[[26,27,28-tris[10-[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]decoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]decyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate

C136H188N12O44 — CID 71763171

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[10-[[26,27,28-tris[10-[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]decoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]decyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[10-[[26,27,28-tris[10-[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]decoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]decyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 71763171) has the molecular formula C136H188N12O44 and a molecular weight of 2695.04 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[10-[[26,27,28-tris[10-[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]decoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]decyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[10-[[26,27,28-tris[10-[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]decoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]decyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate
• PubChem CID: 71763171
• Molecular Formula: C136H188N12O44
• Molecular Weight: 2695.04 g/mol
• Exact Mass: 2693.28
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[10-[[26,27,28-tris[10-[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]decoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]decyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OCc2cn(CCCCCCCCCCOc3c4cccc3Cc3cccc(c3OCCCCCCCCCCn3cc(CO[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)nn3)Cc3cccc(c3OCCCCCCCCCCn3cc(CO[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)nn3)Cc3cccc(c3OCCCCCCCCCCn3cc(CO[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)nn3)C4)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C136H188N12O44/c1-85(149)169-81-113-121(177-89(5)153)125(181-93(9)157)129(185-97(13)161)133(189-113)173-77-109-73-145(141-137-109)61-41-33-25-17-21-29-37-45-65-165-117-101-53-49-54-102(117)70-104-56-51-58-106(119(104)167-67-47-39-31-23-19-27-35-43-63-147-75-111(139-143-147)79-175-135-131(187-99(15)163)127(183-95(11)159)123(179-91(7)155)115(191-135)83-171-87(3)151)72-108-60-52-59-107(120(108)168-68-48-40-32-24-20-28-36-44-64-148-76-112(140-144-148)80-176-136-132(188-100(16)164)128(184-96(12)160)124(180-92(8)156)116(192-136)84-172-88(4)152)71-105-57-50-55-103(69-101)118(105)166-66-46-38-30-22-18-26-34-42-62-146-74-110(138-142-146)78-174-134-130(186-98(14)162)126(182-94(10)158)122(178-90(6)154)114(190-134)82-170-86(2)150/h49-60,73-76,113-116,121-136H,17-48,61-72,77-84H2,1-16H3/t113-,114-,115-,116-,121-,122-,123-,124-,125+,126+,127+,128+,129-,130-,131-,132-,133-,134-,135-,136-/m1/s1
• InChIKey: QIOQVLCRYWTLTR-NNMOFVCASA-N
• XLogP: 15.93
• TPSA: 654.40 Ų
• H-Bond Acceptors: 56
• Rotatable Bonds: 80
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2695.04
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	56

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 [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[10-[[26,27,28-tris[10-[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]decoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]decyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[10-[[26,27,28-tris[10-[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]decoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]decyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate (CID 71763171) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[10-[[26,27,28-tris[10-[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]decoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]decyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[10-[[26,27,28-tris[10-[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]decoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]decyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[10-[[26,27,28-tris[10-[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]decoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]decyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCc2cn(CCCCCCCCCCOc3c4cccc3Cc3cccc(c3OCCCCCCCCCCn3cc(CO[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)nn3)Cc3cccc(c3OCCCCCCCCCCn3cc(CO[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)nn3)Cc3cccc(c3OCCCCCCCCCCn3cc(CO[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)nn3)C4)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[10-[[26,27,28-tris[10-[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]decoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]decyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate?

The InChIKey is QIOQVLCRYWTLTR-NNMOFVCASA-N. The full InChI is InChI=1S/C136H188N12O44/c1-85(149)169-81-113-121(177-89(5)153)125(181-93(9)157)129(185-97(13)161)133(189-113)173-77-109-73-145(141-137-109)61-41-33-25-17-21-29-37-45-65-165-117-101-53-49-54-102(117)70-104-56-51-58-106(119(104)167-67-47-39-31-23-19-27-35-43-63-147-75-111(139-143-147)79-175-135-131(187-99(15)163)127(183-95(11)159)123(179-91(7)155)115(191-135)83-171-87(3)151)72-108-60-52-59-107(120(108)168-68-48-40-32-24-20-28-36-44-64-148-76-112(140-144-148)80-176-136-132(188-100(16)164)128(184-96(12)160)124(180-92(8)156)116(192-136)84-172-88(4)152)71-105-57-50-55-103(69-101)118(105)166-66-46-38-30-22-18-26-34-42-62-146-74-110(138-142-146)78-174-134-130(186-98(14)162)126(182-94(10)158)122(178-90(6)154)114(190-134)82-170-86(2)150/h49-60,73-76,113-116,121-136H,17-48,61-72,77-84H2,1-16H3/t113-,114-,115-,116-,121-,122-,123-,124-,125+,126+,127+,128+,129-,130-,131-,132-,133-,134-,135-,136-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[10-[[26,27,28-tris[10-[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]decoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]decyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[10-[[26,27,28-tris[10-[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]decoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]decyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 2695.04 g/mol, XLogP of 15.93, 80 rotatable bonds, 0 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[10-[[26,27,28-tris[10-[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]decoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]decyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 71763171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).