(1S,2R,18R,19R,22S,25R,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-44-methylidene-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42-tetraoxo-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

C85H96Cl4N14O22 — CID 91405467

About (1S,2R,18R,19R,22S,25R,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-44-methylidene-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42-tetraoxo-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,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-44-methylidene-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42-tetraoxo-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 91405467) has the molecular formula C85H96Cl4N14O22 and a molecular weight of 1807.59 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-44-methylidene-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42-tetraoxo-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,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-44-methylidene-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42-tetraoxo-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: 91405467
• Molecular Formula: C85H96Cl4N14O22
• Molecular Weight: 1807.59 g/mol
• Exact Mass: 1804.56
• IUPAC Name: (1S,2R,18R,19R,22S,25R,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-44-methylidene-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42-tetraoxo-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: C=C1N[C@@H]2C(=O)N[C@@H](C(=O)NCCCCN)c3cc(O)cc(O)c3-c3cc(ccc3O)C1NC(=O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc1cc(c3OC1OC(CN=[N+]=[N-])C(O)C(O)C1OC1CC(C)(NCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(O)C(C)O1)Oc1ccc(cc1Cl)[C@H]2O
• InChI: InChI=1S/C85H96Cl4N14O22/c1-37(2)23-54(93-6)78(113)102-70-72(109)44-14-20-59(53(89)27-44)122-61-29-45-28-60(75(61)125-84-76(74(111)73(110)62(123-84)35-96-103-92)124-64-33-85(5,77(112)39(4)120-64)95-34-40-9-15-47(16-10-40)119-36-41-11-17-50(86)51(87)24-41)121-58-19-13-43(26-52(58)88)71(108)69-83(118)101-68(80(115)94-22-8-7-21-90)49-30-46(104)31-57(106)65(49)48-25-42(12-18-56(48)105)66(38(3)97-69)99-81(116)67(45)100-79(114)55(32-63(91)107)98-82(70)117/h9-20,24-31,37,39,54-55,62,64,66-74,76-77,84,93,95,97,104-106,108-112H,3,7-8,21-23,32-36,90H2,1-2,4-6H3,(H2,91,107)(H,94,115)(H,98,117)(H,99,116)(H,100,114)(H,101,118)(H,102,113)/t39?,54-,55+,62?,64?,66?,67-,68-,69+,70-,71-,72-,73?,74?,76?,77?,84?,85?/m1/s1
• InChIKey: IMYRQRPQWZPKGL-KDRWHFLWSA-N
• XLogP: 6.90
• TPSA: 555.01 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1807.59
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-44-methylidene-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42-tetraoxo-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,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-44-methylidene-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42-tetraoxo-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 91405467) is (1S,2R,18R,19R,22S,25R,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-44-methylidene-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42-tetraoxo-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,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-44-methylidene-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42-tetraoxo-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,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-44-methylidene-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42-tetraoxo-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 C=C1N[C@@H]2C(=O)N[C@@H](C(=O)NCCCCN)c3cc(O)cc(O)c3-c3cc(ccc3O)C1NC(=O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc1cc(c3OC1OC(CN=[N+]=[N-])C(O)C(O)C1OC1CC(C)(NCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(O)C(C)O1)Oc1ccc(cc1Cl)[C@H]2O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-44-methylidene-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42-tetraoxo-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 IMYRQRPQWZPKGL-KDRWHFLWSA-N. The full InChI is InChI=1S/C85H96Cl4N14O22/c1-37(2)23-54(93-6)78(113)102-70-72(109)44-14-20-59(53(89)27-44)122-61-29-45-28-60(75(61)125-84-76(74(111)73(110)62(123-84)35-96-103-92)124-64-33-85(5,77(112)39(4)120-64)95-34-40-9-15-47(16-10-40)119-36-41-11-17-50(86)51(87)24-41)121-58-19-13-43(26-52(58)88)71(108)69-83(118)101-68(80(115)94-22-8-7-21-90)49-30-46(104)31-57(106)65(49)48-25-42(12-18-56(48)105)66(38(3)97-69)99-81(116)67(45)100-79(114)55(32-63(91)107)98-82(70)117/h9-20,24-31,37,39,54-55,62,64,66-74,76-77,84,93,95,97,104-106,108-112H,3,7-8,21-23,32-36,90H2,1-2,4-6H3,(H2,91,107)(H,94,115)(H,98,117)(H,99,116)(H,100,114)(H,101,118)(H,102,113)/t39?,54-,55+,62?,64?,66?,67-,68-,69+,70-,71-,72-,73?,74?,76?,77?,84?,85?/m1/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-44-methylidene-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42-tetraoxo-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,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-44-methylidene-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42-tetraoxo-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 1807.59 g/mol, XLogP of 6.90, 24 rotatable bonds, 19 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-48-[6-(azidomethyl)-3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-44-methylidene-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42-tetraoxo-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 91405467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).