(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[4-[[5,11,17,23-tetratert-butyl-26,27,28-tris[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol

C104H156N12O36 — CID 44632569

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[4-[[5,11,17,23-tetratert-butyl-26,27,28-tris[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[4-[[5,11,17,23-tetratert-butyl-26,27,28-tris[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol (PubChem CID 44632569) has the molecular formula C104H156N12O36 and a molecular weight of 2150.44 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[4-[[5,11,17,23-tetratert-butyl-26,27,28-tris[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[4-[[5,11,17,23-tetratert-butyl-26,27,28-tris[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol
• PubChem CID: 44632569
• Molecular Formula: C104H156N12O36
• Molecular Weight: 2150.44 g/mol
• Exact Mass: 2149.07
• IUPAC Name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[4-[[5,11,17,23-tetratert-butyl-26,27,28-tris[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol
• SMILES: CC(C)(C)c1cc2c(OCc3cn(CCOCCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)C2
• InChI: InChI=1S/C104H156N12O36/c1-101(2,3)69-41-61-37-63-43-70(102(4,5)6)45-65(94(63)146-58-74-50-114(110-106-74)14-18-134-22-26-138-30-34-142-98-90(130)86(126)82(122)78(54-118)150-98)39-67-47-72(104(10,11)12)48-68(96(67)148-60-76-52-116(112-108-76)16-20-136-24-28-140-32-36-144-100-92(132)88(128)84(124)80(56-120)152-100)40-66-46-71(103(7,8)9)44-64(95(66)147-59-75-51-115(111-107-75)15-19-135-23-27-139-31-35-143-99-91(131)87(127)83(123)79(55-119)151-99)38-62(42-69)93(61)145-57-73-49-113(109-105-73)13-17-133-21-25-137-29-33-141-97-89(129)85(125)81(121)77(53-117)149-97/h41-52,77-92,97-100,117-132H,13-40,53-60H2,1-12H3/t77-,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1
• InChIKey: VXVPPIDPYKSTHU-OIMDVHNCSA-N
• XLogP: -0.37
• TPSA: 631.12 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 48
• Rotatable Bonds: 56
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2150.44
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[4-[[5,11,17,23-tetratert-butyl-26,27,28-tris[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[4-[[5,11,17,23-tetratert-butyl-26,27,28-tris[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol (CID 44632569) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[4-[[5,11,17,23-tetratert-butyl-26,27,28-tris[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[4-[[5,11,17,23-tetratert-butyl-26,27,28-tris[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[4-[[5,11,17,23-tetratert-butyl-26,27,28-tris[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol is CC(C)(C)c1cc2c(OCc3cn(CCOCCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)C2.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[4-[[5,11,17,23-tetratert-butyl-26,27,28-tris[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol?

The InChIKey is VXVPPIDPYKSTHU-OIMDVHNCSA-N. The full InChI is InChI=1S/C104H156N12O36/c1-101(2,3)69-41-61-37-63-43-70(102(4,5)6)45-65(94(63)146-58-74-50-114(110-106-74)14-18-134-22-26-138-30-34-142-98-90(130)86(126)82(122)78(54-118)150-98)39-67-47-72(104(10,11)12)48-68(96(67)148-60-76-52-116(112-108-76)16-20-136-24-28-140-32-36-144-100-92(132)88(128)84(124)80(56-120)152-100)40-66-46-71(103(7,8)9)44-64(95(66)147-59-75-51-115(111-107-75)15-19-135-23-27-139-31-35-143-99-91(131)87(127)83(123)79(55-119)151-99)38-62(42-69)93(61)145-57-73-49-113(109-105-73)13-17-133-21-25-137-29-33-141-97-89(129)85(125)81(121)77(53-117)149-97/h41-52,77-92,97-100,117-132H,13-40,53-60H2,1-12H3/t77-,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[4-[[5,11,17,23-tetratert-butyl-26,27,28-tris[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol?

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[4-[[5,11,17,23-tetratert-butyl-26,27,28-tris[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol has a molecular weight of 2150.44 g/mol, XLogP of -0.37, 56 rotatable bonds, 16 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[4-[[5,11,17,23-tetratert-butyl-26,27,28-tris[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol is sourced from PubChem (CID 44632569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).