(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(iodomethyl)oxan-2-yl]oxy-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;methyl (22S,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylate

C177H182Cl6IN19O51 — CID 161425833

About (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(iodomethyl)oxan-2-yl]oxy-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;methyl (22S,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylate

(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(iodomethyl)oxan-2-yl]oxy-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;methyl (22S,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylate (PubChem CID 161425833) has the molecular formula C177H182Cl6IN19O51 and a molecular weight of 3731.11 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(iodomethyl)oxan-2-yl]oxy-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;methyl (22S,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylate.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(iodomethyl)oxan-2-yl]oxy-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;methyl (22S,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylate
• PubChem CID: 161425833
• Molecular Formula: C177H182Cl6IN19O51
• Molecular Weight: 3731.11 g/mol
• Exact Mass: 3725.94
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(iodomethyl)oxan-2-yl]oxy-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;methyl (22S,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylate
• SMILES: CC(C)C[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CI)C(O)C(O)C2OC2CC(C)(NC(=O)OCC3c4ccccc4-c4ccccc43)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.CNC(CC(C)C)C(=O)NC1C(=O)N[C@@H](CC(N)=O)C(=O)NC2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)OC)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CN)C(O)C(O)C2OC2CC(C)(NCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O
• InChI: InChI=1S/C96H94Cl2IN9O27.C81H88Cl4N10O24/c1-41(2)28-63(108(5)95(127)129-40-59-54-20-12-8-16-50(54)51-17-9-13-21-55(51)59)87(119)105-77-79(113)44-23-26-66(60(97)30-44)131-68-32-46-33-69(83(68)135-93-84(82(116)81(115)70(38-99)133-93)134-72-37-96(4,85(117)42(3)130-72)107-94(126)128-39-58-52-18-10-6-14-48(52)49-15-7-11-19-53(49)58)132-67-27-24-45(31-61(67)98)80(114)78-91(123)104-76(92(124)125)57-34-47(109)35-65(111)73(57)56-29-43(22-25-64(56)110)74(88(120)106-78)103-89(121)75(46)102-86(118)62(36-71(100)112)101-90(77)122;1-33(2)19-49(88-5)73(105)94-64-66(100)38-11-17-53(47(84)22-38)115-55-24-40-25-56(70(55)119-80-71(69(103)68(102)57(30-86)117-80)118-59-29-81(4,72(104)34(3)114-59)89-31-35-7-13-42(14-8-35)113-32-36-9-15-45(82)46(83)20-36)116-54-18-12-39(23-48(54)85)67(101)65-78(110)93-63(79(111)112-6)44-26-41(96)27-52(98)60(44)43-21-37(10-16-51(43)97)61(75(107)95-65)92-76(108)62(40)91-74(106)50(28-58(87)99)90-77(64)109/h6-27,29-35,41-42,58-59,62-63,70,72,74-82,84-85,93,109-111,113-117H,28,36-40H2,1-5H3,(H2,100,112)(H,101,122)(H,102,118)(H,103,121)(H,104,123)(H,105,119)(H,106,120)(H,107,126)(H,124,125);7-18,20-27,33-34,49-50,57,59,61-69,71-72,80,88-89,96-98,100-104H,19,28-32,86H2,1-6H3,(H2,87,99)(H,90,109)(H,91,106)(H,92,108)(H,93,110)(H,94,105)(H,95,107)/t42?,62-,63+,70?,72?,74+,75+,76+,77+,78-,79+,80+,81?,82?,84?,85?,93?,96?;34?,49?,50-,57?,59?,61+,62?,63+,64?,65?,66?,67?,68?,69?,71?,72?,80?,81?/m00/s1
• InChIKey: VXIPWTCFEUMCKG-VEJGPNLNSA-N
• XLogP: 13.67
• TPSA: 1060.60 Ų
• H-Bond Donors: 35
• H-Bond Acceptors: 53
• Rotatable Bonds: 37
• Heavy Atoms: 254
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3731.11
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	53

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(iodomethyl)oxan-2-yl]oxy-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;methyl (22S,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylate?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(iodomethyl)oxan-2-yl]oxy-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;methyl (22S,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylate (CID 161425833) is (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(iodomethyl)oxan-2-yl]oxy-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;methyl (22S,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylate.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(iodomethyl)oxan-2-yl]oxy-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;methyl (22S,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylate?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(iodomethyl)oxan-2-yl]oxy-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;methyl (22S,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylate is CC(C)C[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CI)C(O)C(O)C2OC2CC(C)(NC(=O)OCC3c4ccccc4-c4ccccc43)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.CNC(CC(C)C)C(=O)NC1C(=O)N[C@@H](CC(N)=O)C(=O)NC2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)OC)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CN)C(O)C(O)C2OC2CC(C)(NCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(iodomethyl)oxan-2-yl]oxy-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;methyl (22S,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylate?

The InChIKey is VXIPWTCFEUMCKG-VEJGPNLNSA-N. The full InChI is InChI=1S/C96H94Cl2IN9O27.C81H88Cl4N10O24/c1-41(2)28-63(108(5)95(127)129-40-59-54-20-12-8-16-50(54)51-17-9-13-21-55(51)59)87(119)105-77-79(113)44-23-26-66(60(97)30-44)131-68-32-46-33-69(83(68)135-93-84(82(116)81(115)70(38-99)133-93)134-72-37-96(4,85(117)42(3)130-72)107-94(126)128-39-58-52-18-10-6-14-48(52)49-15-7-11-19-53(49)58)132-67-27-24-45(31-61(67)98)80(114)78-91(123)104-76(92(124)125)57-34-47(109)35-65(111)73(57)56-29-43(22-25-64(56)110)74(88(120)106-78)103-89(121)75(46)102-86(118)62(36-71(100)112)101-90(77)122;1-33(2)19-49(88-5)73(105)94-64-66(100)38-11-17-53(47(84)22-38)115-55-24-40-25-56(70(55)119-80-71(69(103)68(102)57(30-86)117-80)118-59-29-81(4,72(104)34(3)114-59)89-31-35-7-13-42(14-8-35)113-32-36-9-15-45(82)46(83)20-36)116-54-18-12-39(23-48(54)85)67(101)65-78(110)93-63(79(111)112-6)44-26-41(96)27-52(98)60(44)43-21-37(10-16-51(43)97)61(75(107)95-65)92-76(108)62(40)91-74(106)50(28-58(87)99)90-77(64)109/h6-27,29-35,41-42,58-59,62-63,70,72,74-82,84-85,93,109-111,113-117H,28,36-40H2,1-5H3,(H2,100,112)(H,101,122)(H,102,118)(H,103,121)(H,104,123)(H,105,119)(H,106,120)(H,107,126)(H,124,125);7-18,20-27,33-34,49-50,57,59,61-69,71-72,80,88-89,96-98,100-104H,19,28-32,86H2,1-6H3,(H2,87,99)(H,90,109)(H,91,106)(H,92,108)(H,93,110)(H,94,105)(H,95,107)/t42?,62-,63+,70?,72?,74+,75+,76+,77+,78-,79+,80+,81?,82?,84?,85?,93?,96?;34?,49?,50-,57?,59?,61+,62?,63+,64?,65?,66?,67?,68?,69?,71?,72?,80?,81?/m00/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(iodomethyl)oxan-2-yl]oxy-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;methyl (22S,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylate?

(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(iodomethyl)oxan-2-yl]oxy-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;methyl (22S,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylate has a molecular weight of 3731.11 g/mol, XLogP of 13.67, 37 rotatable bonds, 35 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(iodomethyl)oxan-2-yl]oxy-19-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylic acid;methyl (22S,28R,40R)-48-[6-(aminomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxylate is sourced from PubChem (CID 161425833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).