(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(2S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]methyl]-N-[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxamide

C109H136Cl2F3N9O40 — CID 157410463

IUPAC(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(2S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]methyl]-N-[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxamide
SMILESCC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)CO)c4cc(O)c(CNCCCCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)C(O)C(O)[C@H]2O[C@H]2CC(C)(NCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C109H136Cl2F3N9O40/c1-6-48(28-45(2)3)100(150)122-81-66(131)32-55(35-76(115)135)101(151)120-79-54-33-72(157-70-23-18-52(83(81)136)30-61(70)110)97(163-107-98(92(145)89(142)75(44-127)160-107)161-77-38-108(5,99(149)46(4)156-77)119-39-47-11-13-49(14-12-47)50-15-20-56(21-16-50)109(112,113)114)73(34-54)158-71-24-19-53(31-62(71)111)84(137)82-104(154)121-80(103(153)117-26-9-27-118-105(155)94(147)93(146)96(69(134)42-125)162-106-95(148)91(144)88(141)74(43-126)159-106)59-37-65(130)60(40-116-25-8-7-10-64(129)86(139)90(143)87(140)68(133)41-124)85(138)78(59)58-29-51(17-22-63(58)128)57(36-67(79)132)102(152)123-82/h11-24,29-31,33-34,37,45-46,48,55,57,68-69,74-75,77,79-84,86-96,98-99,106-107,116,119,124-128,130,133-134,136-149H,6-10,25-28,32,35-36,38-44H2,1-5H3,(H2,115,135)(H,117,153)(H,118,155)(H,120,151)(H,121,154)(H,122,150)(H,123,152)/t46-,48+,55-,57+,68+,69+,74?,75+,77-,79+,80-,81-,82-,83+,84+,86-,87+,88-,89?,90+,91-,92?,93+,94+,95?,96+,98+,99+,106-,107-,108?/m0/s1
InChIKeyBOFMEGLBLQMAER-RPQILNNVSA-N
MW2340.21 g/mol
LogP-0.90
Rot. Bonds41

About (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(2S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]methyl]-N-[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(2S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]methyl]-N-[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxamide (PubChem CID 157410463) has the molecular formula C109H136Cl2F3N9O40 and a molecular weight of 2340.21 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(2S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]methyl]-N-[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxamide.

Molecular Properties

Compound Name(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(2S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]methyl]-N-[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxamide
PubChem CID157410463
Molecular FormulaC109H136Cl2F3N9O40
Molecular Weight2340.21 g/mol
Exact Mass2337.82
IUPAC Name(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(2S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]methyl]-N-[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxamide
SMILESCC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)CO)c4cc(O)c(CNCCCCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)C(O)C(O)[C@H]2O[C@H]2CC(C)(NCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C109H136Cl2F3N9O40/c1-6-48(28-45(2)3)100(150)122-81-66(131)32-55(35-76(115)135)101(151)120-79-54-33-72(157-70-23-18-52(83(81)136)30-61(70)110)97(163-107-98(92(145)89(142)75(44-127)160-107)161-77-38-108(5,99(149)46(4)156-77)119-39-47-11-13-49(14-12-47)50-15-20-56(21-16-50)109(112,113)114)73(34-54)158-71-24-19-53(31-62(71)111)84(137)82-104(154)121-80(103(153)117-26-9-27-118-105(155)94(147)93(146)96(69(134)42-125)162-106-95(148)91(144)88(141)74(43-126)159-106)59-37-65(130)60(40-116-25-8-7-10-64(129)86(139)90(143)87(140)68(133)41-124)85(138)78(59)58-29-51(17-22-63(58)128)57(36-67(79)132)102(152)123-82/h11-24,29-31,33-34,37,45-46,48,55,57,68-69,74-75,77,79-84,86-96,98-99,106-107,116,119,124-128,130,133-134,136-149H,6-10,25-28,32,35-36,38-44H2,1-5H3,(H2,115,135)(H,117,153)(H,118,155)(H,120,151)(H,121,154)(H,122,150)(H,123,152)/t46-,48+,55-,57+,68+,69+,74?,75+,77-,79+,80-,81-,82-,83+,84+,86-,87+,88-,89?,90+,91-,92?,93+,94+,95?,96+,98+,99+,106-,107-,108?/m0/s1
InChIKeyBOFMEGLBLQMAER-RPQILNNVSA-N
XLogP-0.90
TPSA811.86 Ų
H-Bond Donors31
H-Bond Acceptors42
Rotatable Bonds41
Heavy Atoms163
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002340.21
LogP ≤ 5-0.90
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(2S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]methyl]-N-[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(2S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]methyl]-N-[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxamide?
The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(2S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]methyl]-N-[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxamide (CID 157410463) is (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(2S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]methyl]-N-[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxamide.
What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(2S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]methyl]-N-[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxamide?
The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(2S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]methyl]-N-[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxamide is CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)CO)c4cc(O)c(CNCCCCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)C(O)C(O)[C@H]2O[C@H]2CC(C)(NCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.
What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(2S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]methyl]-N-[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxamide?
The InChIKey is BOFMEGLBLQMAER-RPQILNNVSA-N. The full InChI is InChI=1S/C109H136Cl2F3N9O40/c1-6-48(28-45(2)3)100(150)122-81-66(131)32-55(35-76(115)135)101(151)120-79-54-33-72(157-70-23-18-52(83(81)136)30-61(70)110)97(163-107-98(92(145)89(142)75(44-127)160-107)161-77-38-108(5,99(149)46(4)156-77)119-39-47-11-13-49(14-12-47)50-15-20-56(21-16-50)109(112,113)114)73(34-54)158-71-24-19-53(31-62(71)111)84(137)82-104(154)121-80(103(153)117-26-9-27-118-105(155)94(147)93(146)96(69(134)42-125)162-106-95(148)91(144)88(141)74(43-126)159-106)59-37-65(130)60(40-116-25-8-7-10-64(129)86(139)90(143)87(140)68(133)41-124)85(138)78(59)58-29-51(17-22-63(58)128)57(36-67(79)132)102(152)123-82/h11-24,29-31,33-34,37,45-46,48,55,57,68-69,74-75,77,79-84,86-96,98-99,106-107,116,119,124-128,130,133-134,136-149H,6-10,25-28,32,35-36,38-44H2,1-5H3,(H2,115,135)(H,117,153)(H,118,155)(H,120,151)(H,121,154)(H,122,150)(H,123,152)/t46-,48+,55-,57+,68+,69+,74?,75+,77-,79+,80-,81-,82-,83+,84+,86-,87+,88-,89?,90+,91-,92?,93+,94+,95?,96+,98+,99+,106-,107-,108?/m0/s1.
What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(2S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]methyl]-N-[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxamide?
(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(2S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]methyl]-N-[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxamide has a molecular weight of 2340.21 g/mol, XLogP of -0.90, 41 rotatable bonds, 31 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(2S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]methyl]-N-[3-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxamide is sourced from PubChem (CID 157410463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).