(1S,2R,18R,19R,22S,25R,40S)-N-(2-aminoethyl)-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-[[(2R)-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-carboxamide

C82H92Cl4N12O23 — CID 59887223

About (1S,2R,18R,19R,22S,25R,40S)-N-(2-aminoethyl)-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-[[(2R)-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-carboxamide

(1S,2R,18R,19R,22S,25R,40S)-N-(2-aminoethyl)-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-[[(2R)-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-carboxamide (PubChem CID 59887223) has the molecular formula C82H92Cl4N12O23 and a molecular weight of 1755.51 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,40S)-N-(2-aminoethyl)-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-[[(2R)-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-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,40S)-N-(2-aminoethyl)-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-[[(2R)-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-carboxamide
• PubChem CID: 59887223
• Molecular Formula: C82H92Cl4N12O23
• Molecular Weight: 1755.51 g/mol
• Exact Mass: 1752.52
• IUPAC Name: (1S,2R,18R,19R,22S,25R,40S)-N-(2-aminoethyl)-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-[[(2R)-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-carboxamide
• SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)NC3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCN)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](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)[C@H]1O
• InChI: InChI=1S/C82H92Cl4N12O23/c1-34(2)20-50(90-5)74(108)97-65-67(103)39-10-16-54(48(85)23-39)117-56-25-41-26-57(71(56)121-81-72(70(106)69(105)58(31-88)119-81)120-60-30-82(4,73(107)35(3)116-60)92-32-36-6-12-43(13-7-36)115-33-37-8-14-46(83)47(84)21-37)118-55-17-11-40(24-49(55)86)68(104)66-80(114)96-64(76(110)91-19-18-87)45-27-42(99)28-53(101)61(45)44-22-38(9-15-52(44)100)62(77(111)98-66)95-78(112)63(41)94-75(109)51(29-59(89)102)93-79(65)113/h6-17,21-28,34-35,50-51,58,60,62-70,72-73,81,90,92,99-101,103-107H,18-20,29-33,87-88H2,1-5H3,(H2,89,102)(H,91,110)(H,93,113)(H,94,109)(H,95,112)(H,96,114)(H,97,108)(H,98,111)/t35?,50-,51+,58?,60?,62?,63-,64+,65-,66+,67-,68-,69?,70?,72?,73?,81?,82?/m1/s1
• InChIKey: MEVNNQHMFDIZSY-DAQNMDEPSA-N
• XLogP: 3.78
• TPSA: 549.34 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1755.51
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,40S)-N-(2-aminoethyl)-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-[[(2R)-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-carboxamide?

The IUPAC name of (1S,2R,18R,19R,22S,25R,40S)-N-(2-aminoethyl)-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-[[(2R)-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-carboxamide (CID 59887223) is (1S,2R,18R,19R,22S,25R,40S)-N-(2-aminoethyl)-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-[[(2R)-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-carboxamide.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,40S)-N-(2-aminoethyl)-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-[[(2R)-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-carboxamide?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,40S)-N-(2-aminoethyl)-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-[[(2R)-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-carboxamide is CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)NC3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCN)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](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)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,40S)-N-(2-aminoethyl)-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-[[(2R)-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-carboxamide?

The InChIKey is MEVNNQHMFDIZSY-DAQNMDEPSA-N. The full InChI is InChI=1S/C82H92Cl4N12O23/c1-34(2)20-50(90-5)74(108)97-65-67(103)39-10-16-54(48(85)23-39)117-56-25-41-26-57(71(56)121-81-72(70(106)69(105)58(31-88)119-81)120-60-30-82(4,73(107)35(3)116-60)92-32-36-6-12-43(13-7-36)115-33-37-8-14-46(83)47(84)21-37)118-55-17-11-40(24-49(55)86)68(104)66-80(114)96-64(76(110)91-19-18-87)45-27-42(99)28-53(101)61(45)44-22-38(9-15-52(44)100)62(77(111)98-66)95-78(112)63(41)94-75(109)51(29-59(89)102)93-79(65)113/h6-17,21-28,34-35,50-51,58,60,62-70,72-73,81,90,92,99-101,103-107H,18-20,29-33,87-88H2,1-5H3,(H2,89,102)(H,91,110)(H,93,113)(H,94,109)(H,95,112)(H,96,114)(H,97,108)(H,98,111)/t35?,50-,51+,58?,60?,62?,63-,64+,65-,66+,67-,68-,69?,70?,72?,73?,81?,82?/m1/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,40S)-N-(2-aminoethyl)-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-[[(2R)-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-carboxamide?

(1S,2R,18R,19R,22S,25R,40S)-N-(2-aminoethyl)-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-[[(2R)-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-carboxamide has a molecular weight of 1755.51 g/mol, XLogP of 3.78, 21 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,40S)-N-(2-aminoethyl)-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-[[(2R)-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-carboxamide is sourced from PubChem (CID 59887223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).