(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-(decylamino)ethylamino]methyl]-N-[3-(dimethylamino)propyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide

C84H116Cl2N14O22 — CID 10285737

About (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-(decylamino)ethylamino]methyl]-N-[3-(dimethylamino)propyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-(decylamino)ethylamino]methyl]-N-[3-(dimethylamino)propyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide (PubChem CID 10285737) has the molecular formula C84H116Cl2N14O22 and a molecular weight of 1744.83 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-(decylamino)ethylamino]methyl]-N-[3-(dimethylamino)propyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-(decylamino)ethylamino]methyl]-N-[3-(dimethylamino)propyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide
• PubChem CID: 10285737
• Molecular Formula: C84H116Cl2N14O22
• Molecular Weight: 1744.83 g/mol
• Exact Mass: 1742.78
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-(decylamino)ethylamino]methyl]-N-[3-(dimethylamino)propyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide
• SMILES: CCCCCCCCCCNCCNCc1c(O)cc2c(c1O)-c1cc(ccc1O)[C@H]1NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@@H](O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)NCCCN(C)C
• InChI: InChI=1S/C84H116Cl2N14O22/c1-9-10-11-12-13-14-15-16-24-91-26-27-92-39-48-54(102)35-47-62(70(48)106)46-30-42(18-21-53(46)101)63-79(113)99-67(82(116)97-65(47)78(112)93-25-17-28-100(7)8)69(105)44-20-23-56(50(86)32-44)119-58-34-45-33-57(73(58)122-83-74(72(108)71(107)59(38-87)120-83)121-61-37-84(5,89)75(109)41(4)117-61)118-55-22-19-43(31-49(55)85)68(104)66(98-76(110)51(90-6)29-40(2)3)81(115)94-52(36-60(88)103)77(111)95-64(45)80(114)96-63/h18-23,30-35,40-41,51-52,59,61,63-69,71-72,74-75,83,90-92,101-102,104-109H,9-17,24-29,36-39,87,89H2,1-8H3,(H2,88,103)(H,93,112)(H,94,115)(H,95,111)(H,96,114)(H,97,116)(H,98,110)(H,99,113)/t41-,51+,52-,59+,61-,63+,64+,65-,66+,67-,68+,69+,71+,72-,74+,75+,83-,84-/m0/s1
• InChIKey: MXLCJRPSKPTVPJ-ZHIDLKOESA-N
• XLogP: 2.88
• TPSA: 555.38 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1744.83
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-(decylamino)ethylamino]methyl]-N-[3-(dimethylamino)propyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-(decylamino)ethylamino]methyl]-N-[3-(dimethylamino)propyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide (CID 10285737) is (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-(decylamino)ethylamino]methyl]-N-[3-(dimethylamino)propyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-(decylamino)ethylamino]methyl]-N-[3-(dimethylamino)propyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-(decylamino)ethylamino]methyl]-N-[3-(dimethylamino)propyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide is CCCCCCCCCCNCCNCc1c(O)cc2c(c1O)-c1cc(ccc1O)[C@H]1NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@@H](O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)NCCCN(C)C.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-(decylamino)ethylamino]methyl]-N-[3-(dimethylamino)propyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide?

The InChIKey is MXLCJRPSKPTVPJ-ZHIDLKOESA-N. The full InChI is InChI=1S/C84H116Cl2N14O22/c1-9-10-11-12-13-14-15-16-24-91-26-27-92-39-48-54(102)35-47-62(70(48)106)46-30-42(18-21-53(46)101)63-79(113)99-67(82(116)97-65(47)78(112)93-25-17-28-100(7)8)69(105)44-20-23-56(50(86)32-44)119-58-34-45-33-57(73(58)122-83-74(72(108)71(107)59(38-87)120-83)121-61-37-84(5,89)75(109)41(4)117-61)118-55-22-19-43(31-49(55)85)68(104)66(98-76(110)51(90-6)29-40(2)3)81(115)94-52(36-60(88)103)77(111)95-64(45)80(114)96-63/h18-23,30-35,40-41,51-52,59,61,63-69,71-72,74-75,83,90-92,101-102,104-109H,9-17,24-29,36-39,87,89H2,1-8H3,(H2,88,103)(H,93,112)(H,94,115)(H,95,111)(H,96,114)(H,97,116)(H,98,110)(H,99,113)/t41-,51+,52-,59+,61-,63+,64+,65-,66+,67-,68+,69+,71+,72-,74+,75+,83-,84-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-(decylamino)ethylamino]methyl]-N-[3-(dimethylamino)propyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide?

(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-(decylamino)ethylamino]methyl]-N-[3-(dimethylamino)propyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide has a molecular weight of 1744.83 g/mol, XLogP of 2.88, 31 rotatable bonds, 21 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[[2-(decylamino)ethylamino]methyl]-N-[3-(dimethylamino)propyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide is sourced from PubChem (CID 10285737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).