(1S,2R,18R,19R,25R,28R,40S)-40-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-22-N-[4-[2-(methylamino)ethoxy]benzoyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-22,40-dicarboxamide

C87H104ClN11O24 — CID 89086296

About (1S,2R,18R,19R,25R,28R,40S)-40-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-22-N-[4-[2-(methylamino)ethoxy]benzoyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-22,40-dicarboxamide

(1S,2R,18R,19R,25R,28R,40S)-40-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-22-N-[4-[2-(methylamino)ethoxy]benzoyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-22,40-dicarboxamide (PubChem CID 89086296) has the molecular formula C87H104ClN11O24 and a molecular weight of 1723.29 g/mol. Its IUPAC name is (1S,2R,18R,19R,25R,28R,40S)-40-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-22-N-[4-[2-(methylamino)ethoxy]benzoyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-22,40-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,25R,28R,40S)-40-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-22-N-[4-[2-(methylamino)ethoxy]benzoyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-22,40-dicarboxamide
• PubChem CID: 89086296
• Molecular Formula: C87H104ClN11O24
• Molecular Weight: 1723.29 g/mol
• Exact Mass: 1721.69
• IUPAC Name: (1S,2R,18R,19R,25R,28R,40S)-40-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-22-N-[4-[2-(methylamino)ethoxy]benzoyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-22,40-dicarboxamide
• SMILES: CNCCOc1ccc(C(=O)NC(=O)C2NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c3ccc(c(C)c3)Oc3cc4cc(c3O[C@@H]3C[C@H](CO)[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]3NC(=O)[C@H](NC(=O)[C@@H]4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1
• InChI: InChI=1S/C87H104ClN11O24/c1-36(2)20-54(91-7)79(110)96-68-71(104)43-11-16-57(37(3)21-43)120-59-29-47-30-60(75(59)122-61-31-48(35-100)73(106)74(107)76(61)123-62-34-87(5,89)77(108)38(4)119-62)121-58-17-12-44(28-53(58)88)72(105)69-83(114)95-67(82(113)92-64-45-23-39-22-40(25-45)26-46(64)24-39)52-32-49(101)33-56(103)63(52)51-27-42(10-15-55(51)102)65(80(111)97-69)93-81(112)66(47)94-85(116)70(98-84(68)115)86(117)99-78(109)41-8-13-50(14-9-41)118-19-18-90-6/h8-17,21,27-30,32-33,36,38-40,45-46,48,54,61-62,64-74,76-77,90-91,100-108H,18-20,22-26,31,34-35,89H2,1-7H3,(H,92,113)(H,93,112)(H,94,116)(H,95,114)(H,96,110)(H,97,111)(H,98,115)(H,99,109,117)/t38-,39?,40?,45?,46?,48+,54+,61+,62-,64?,65+,66+,67-,68+,69-,70?,71+,72+,73+,74-,76-,77+,87-/m0/s1
• InChIKey: GTSLSBRIULYBBJ-IYAHOTORSA-N
• XLogP: 2.96
• TPSA: 537.40 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1723.29
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,25R,28R,40S)-40-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-22-N-[4-[2-(methylamino)ethoxy]benzoyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-22,40-dicarboxamide?

The IUPAC name of (1S,2R,18R,19R,25R,28R,40S)-40-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-22-N-[4-[2-(methylamino)ethoxy]benzoyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-22,40-dicarboxamide (CID 89086296) is (1S,2R,18R,19R,25R,28R,40S)-40-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-22-N-[4-[2-(methylamino)ethoxy]benzoyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-22,40-dicarboxamide.

What is the SMILES notation for (1S,2R,18R,19R,25R,28R,40S)-40-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-22-N-[4-[2-(methylamino)ethoxy]benzoyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-22,40-dicarboxamide?

The canonical SMILES for (1S,2R,18R,19R,25R,28R,40S)-40-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-22-N-[4-[2-(methylamino)ethoxy]benzoyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-22,40-dicarboxamide is CNCCOc1ccc(C(=O)NC(=O)C2NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c3ccc(c(C)c3)Oc3cc4cc(c3O[C@@H]3C[C@H](CO)[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]3NC(=O)[C@H](NC(=O)[C@@H]4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1.

What is the InChIKey of (1S,2R,18R,19R,25R,28R,40S)-40-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-22-N-[4-[2-(methylamino)ethoxy]benzoyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-22,40-dicarboxamide?

The InChIKey is GTSLSBRIULYBBJ-IYAHOTORSA-N. The full InChI is InChI=1S/C87H104ClN11O24/c1-36(2)20-54(91-7)79(110)96-68-71(104)43-11-16-57(37(3)21-43)120-59-29-47-30-60(75(59)122-61-31-48(35-100)73(106)74(107)76(61)123-62-34-87(5,89)77(108)38(4)119-62)121-58-17-12-44(28-53(58)88)72(105)69-83(114)95-67(82(113)92-64-45-23-39-22-40(25-45)26-46(64)24-39)52-32-49(101)33-56(103)63(52)51-27-42(10-15-55(51)102)65(80(111)97-69)93-81(112)66(47)94-85(116)70(98-84(68)115)86(117)99-78(109)41-8-13-50(14-9-41)118-19-18-90-6/h8-17,21,27-30,32-33,36,38-40,45-46,48,54,61-62,64-74,76-77,90-91,100-108H,18-20,22-26,31,34-35,89H2,1-7H3,(H,92,113)(H,93,112)(H,94,116)(H,95,114)(H,96,110)(H,97,111)(H,98,115)(H,99,109,117)/t38-,39?,40?,45?,46?,48+,54+,61+,62-,64?,65+,66+,67-,68+,69-,70?,71+,72+,73+,74-,76-,77+,87-/m0/s1.

What are the key properties of (1S,2R,18R,19R,25R,28R,40S)-40-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-22-N-[4-[2-(methylamino)ethoxy]benzoyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-22,40-dicarboxamide?

(1S,2R,18R,19R,25R,28R,40S)-40-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-22-N-[4-[2-(methylamino)ethoxy]benzoyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-22,40-dicarboxamide has a molecular weight of 1723.29 g/mol, XLogP of 2.96, 18 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,25R,28R,40S)-40-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-22-N-[4-[2-(methylamino)ethoxy]benzoyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-22,40-dicarboxamide is sourced from PubChem (CID 89086296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).