[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-oxo-2-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[[2-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxyacetyl]amino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethylamino]ethoxy]oxan-2-yl]methyl acetate

C140H158N12O52 — CID 46225935

About [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-oxo-2-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[[2-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxyacetyl]amino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethylamino]ethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-oxo-2-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[[2-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxyacetyl]amino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethylamino]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 46225935) has the molecular formula C140H158N12O52 and a molecular weight of 2840.84 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-oxo-2-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[[2-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxyacetyl]amino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethylamino]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-oxo-2-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[[2-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxyacetyl]amino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethylamino]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 46225935
• Molecular Formula: C140H158N12O52
• Molecular Weight: 2840.84 g/mol
• Exact Mass: 2839.01
• IUPAC Name: [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-oxo-2-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[[2-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxyacetyl]amino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethylamino]ethoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](OCC(=O)NCOCCOCCNC(=O)c2ccc(-c3c4nc(c(-c5ccc(C(=O)NCCOCCOCNC(=O)CO[C@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6O)cc5)c5[nH]c(c(-c6ccc(C(=O)NCCOCCOCNC(=O)CO[C@H]7O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]7O)cc6)c6nc(c(-c7ccc(C(=O)NCCOCCOCNC(=O)CO[C@H]8O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]8O)cc7)c7[nH]c3c3ccccc73)-c3ccccc3-6)c3ccccc53)-c3ccccc3-4)cc2)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C140H158N12O52/c1-73(153)185-61-101-125(193-77(5)157)129(197-81(9)161)121(169)137(201-101)189-65-105(165)145-69-181-57-53-177-49-45-141-133(173)89-37-29-85(30-38-89)109-113-93-21-13-15-23-95(93)115(149-113)110(86-31-39-90(40-32-86)134(174)142-46-50-178-54-58-182-70-146-106(166)66-190-138-122(170)130(198-82(10)162)126(194-78(6)158)102(202-138)62-186-74(2)154)117-97-25-17-19-27-99(97)119(151-117)112(88-35-43-92(44-36-88)136(176)144-48-52-180-56-60-184-72-148-108(168)68-192-140-124(172)132(200-84(12)164)128(196-80(8)160)104(204-140)64-188-76(4)156)120-100-28-20-18-26-98(100)118(152-120)111(116-96-24-16-14-22-94(96)114(109)150-116)87-33-41-91(42-34-87)135(175)143-47-51-179-55-59-183-71-147-107(167)67-191-139-123(171)131(199-83(11)163)127(195-79(7)159)103(203-139)63-187-75(3)155/h13-44,101-104,121-132,137-140,149,152,169-172H,45-72H2,1-12H3,(H,141,173)(H,142,174)(H,143,175)(H,144,176)(H,145,165)(H,146,166)(H,147,167)(H,148,168)/b113-109-,114-109-,115-110-,116-111-,117-110-,118-111-,119-112-,120-112-/t101-,102-,103-,104-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,137+,138+,139+,140+/m1/s1
• InChIKey: LXDQAWHJUVQYJJ-GDTBNRSDSA-N
• XLogP: 5.42
• TPSA: 834.36 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 54
• Rotatable Bonds: 68
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2840.84
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-oxo-2-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[[2-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxyacetyl]amino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethylamino]ethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-oxo-2-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[[2-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxyacetyl]amino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethylamino]ethoxy]oxan-2-yl]methyl acetate (CID 46225935) is [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-oxo-2-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[[2-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxyacetyl]amino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethylamino]ethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-oxo-2-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[[2-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxyacetyl]amino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethylamino]ethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-oxo-2-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[[2-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxyacetyl]amino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethylamino]ethoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OCC(=O)NCOCCOCCNC(=O)c2ccc(-c3c4nc(c(-c5ccc(C(=O)NCCOCCOCNC(=O)CO[C@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6O)cc5)c5[nH]c(c(-c6ccc(C(=O)NCCOCCOCNC(=O)CO[C@H]7O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]7O)cc6)c6nc(c(-c7ccc(C(=O)NCCOCCOCNC(=O)CO[C@H]8O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]8O)cc7)c7[nH]c3c3ccccc73)-c3ccccc3-6)c3ccccc53)-c3ccccc3-4)cc2)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-oxo-2-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[[2-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxyacetyl]amino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethylamino]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is LXDQAWHJUVQYJJ-GDTBNRSDSA-N. The full InChI is InChI=1S/C140H158N12O52/c1-73(153)185-61-101-125(193-77(5)157)129(197-81(9)161)121(169)137(201-101)189-65-105(165)145-69-181-57-53-177-49-45-141-133(173)89-37-29-85(30-38-89)109-113-93-21-13-15-23-95(93)115(149-113)110(86-31-39-90(40-32-86)134(174)142-46-50-178-54-58-182-70-146-106(166)66-190-138-122(170)130(198-82(10)162)126(194-78(6)158)102(202-138)62-186-74(2)154)117-97-25-17-19-27-99(97)119(151-117)112(88-35-43-92(44-36-88)136(176)144-48-52-180-56-60-184-72-148-108(168)68-192-140-124(172)132(200-84(12)164)128(196-80(8)160)104(204-140)64-188-76(4)156)120-100-28-20-18-26-98(100)118(152-120)111(116-96-24-16-14-22-94(96)114(109)150-116)87-33-41-91(42-34-87)135(175)143-47-51-179-55-59-183-71-147-107(167)67-191-139-123(171)131(199-83(11)163)127(195-79(7)159)103(203-139)63-187-75(3)155/h13-44,101-104,121-132,137-140,149,152,169-172H,45-72H2,1-12H3,(H,141,173)(H,142,174)(H,143,175)(H,144,176)(H,145,165)(H,146,166)(H,147,167)(H,148,168)/b113-109-,114-109-,115-110-,116-111-,117-110-,118-111-,119-112-,120-112-/t101-,102-,103-,104-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,137+,138+,139+,140+/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-oxo-2-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[[2-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxyacetyl]amino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethylamino]ethoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-oxo-2-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[[2-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxyacetyl]amino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethylamino]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 2840.84 g/mol, XLogP of 5.42, 68 rotatable bonds, 14 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-oxo-2-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[[2-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxyacetyl]amino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethylamino]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 46225935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).