[(2R,3S,4R,5S,6S)-6-[1-[(3S,12R,18R,21R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate

C85H129N11O35 — CID 155802026

About [(2R,3S,4R,5S,6S)-6-[1-[(3S,12R,18R,21R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6S)-6-[1-[(3S,12R,18R,21R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 155802026) has the molecular formula C85H129N11O35 and a molecular weight of 1865.01 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-6-[1-[(3S,12R,18R,21R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6S)-6-[1-[(3S,12R,18R,21R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 155802026
• Molecular Formula: C85H129N11O35
• Molecular Weight: 1865.01 g/mol
• Exact Mass: 1863.87
• IUPAC Name: [(2R,3S,4R,5S,6S)-6-[1-[(3S,12R,18R,21R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate
• SMILES: CC=C1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)C(NC(=O)C(NC(=O)C(O)C(CCCCCCCCCCCCC)O[C@@H]2OC[C@@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)C(C)O)C(C)OC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(C(C)O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@H]2O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C85H129N11O35/c1-11-13-14-15-16-17-18-19-20-21-22-23-56(128-84-71(113)72(55(105)38-124-84)131-83-64(88-44(7)100)68(110)66(108)57(37-97)129-83)67(109)81(121)94-62(41(4)99)78(118)95-63-42(5)125-82(122)54(35-48-26-30-50(104)31-27-48)92-80(120)65(43(6)126-85-70(112)69(111)73(127-46(9)102)58(130-85)39-123-45(8)101)96(10)60(107)36-87-74(114)52(32-33-59(86)106)90-75(115)51(12-2)89-76(116)53(34-47-24-28-49(103)29-25-47)91-77(117)61(40(3)98)93-79(63)119/h12,24-31,40-43,52-58,61-73,83-85,97-99,103-105,108-113H,11,13-23,32-39H2,1-10H3,(H2,86,106)(H,87,114)(H,88,100)(H,89,116)(H,90,115)(H,91,117)(H,92,120)(H,93,119)(H,94,121)(H,95,118)/t40-,41?,42?,43?,52-,53-,54+,55-,56?,57-,58-,61-,62?,63?,64-,65?,66-,67?,68-,69-,70+,71+,72-,73-,83+,84+,85+/m1/s1
• InChIKey: YKABXFYFYDWAFN-WZFOEOCQSA-N
• XLogP: -6.07
• TPSA: 702.34 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 35
• Rotatable Bonds: 38
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1865.01
LogP ≤ 5	-6.07
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-6-[1-[(3S,12R,18R,21R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5S,6S)-6-[1-[(3S,12R,18R,21R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate (CID 155802026) is [(2R,3S,4R,5S,6S)-6-[1-[(3S,12R,18R,21R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5S,6S)-6-[1-[(3S,12R,18R,21R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5S,6S)-6-[1-[(3S,12R,18R,21R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate is CC=C1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)C(NC(=O)C(NC(=O)C(O)C(CCCCCCCCCCCCC)O[C@@H]2OC[C@@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)C(C)O)C(C)OC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(C(C)O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@H]2O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O.

What is the InChIKey of [(2R,3S,4R,5S,6S)-6-[1-[(3S,12R,18R,21R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate?

The InChIKey is YKABXFYFYDWAFN-WZFOEOCQSA-N. The full InChI is InChI=1S/C85H129N11O35/c1-11-13-14-15-16-17-18-19-20-21-22-23-56(128-84-71(113)72(55(105)38-124-84)131-83-64(88-44(7)100)68(110)66(108)57(37-97)129-83)67(109)81(121)94-62(41(4)99)78(118)95-63-42(5)125-82(122)54(35-48-26-30-50(104)31-27-48)92-80(120)65(43(6)126-85-70(112)69(111)73(127-46(9)102)58(130-85)39-123-45(8)101)96(10)60(107)36-87-74(114)52(32-33-59(86)106)90-75(115)51(12-2)89-76(116)53(34-47-24-28-49(103)29-25-47)91-77(117)61(40(3)98)93-79(63)119/h12,24-31,40-43,52-58,61-73,83-85,97-99,103-105,108-113H,11,13-23,32-39H2,1-10H3,(H2,86,106)(H,87,114)(H,88,100)(H,89,116)(H,90,115)(H,91,117)(H,92,120)(H,93,119)(H,94,121)(H,95,118)/t40-,41?,42?,43?,52-,53-,54+,55-,56?,57-,58-,61-,62?,63?,64-,65?,66-,67?,68-,69-,70+,71+,72-,73-,83+,84+,85+/m1/s1.

What are the key properties of [(2R,3S,4R,5S,6S)-6-[1-[(3S,12R,18R,21R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate?

[(2R,3S,4R,5S,6S)-6-[1-[(3S,12R,18R,21R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate has a molecular weight of 1865.01 g/mol, XLogP of -6.07, 38 rotatable bonds, 22 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6S)-6-[1-[(3S,12R,18R,21R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 155802026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).