(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-[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]-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

C88H106ClN11O24 — CID 89086306

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-[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]-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-[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]-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 89086306) has the molecular formula C88H106ClN11O24 and a molecular weight of 1737.32 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-[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]-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-[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]-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: 89086306
• Molecular Formula: C88H106ClN11O24
• Molecular Weight: 1737.32 g/mol
• Exact Mass: 1735.71
• 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-[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]-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(CC(=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/C88H106ClN11O24/c1-37(2)20-55(92-7)80(111)98-70-73(106)44-11-16-58(38(3)21-44)121-60-30-48-31-61(77(60)123-62-32-49(36-101)75(108)76(109)78(62)124-64-35-88(5,90)79(110)39(4)120-64)122-59-17-12-45(29-54(59)89)74(107)71-84(115)97-69(83(114)94-66-46-23-41-22-42(25-46)26-47(66)24-41)53-33-50(102)34-57(104)65(53)52-28-43(10-15-56(52)103)67(81(112)99-71)95-82(113)68(48)96-87(118)72(100-85(70)116)86(117)93-63(105)27-40-8-13-51(14-9-40)119-19-18-91-6/h8-17,21,28-31,33-34,37,39,41-42,46-47,49,55,62,64,66-76,78-79,91-92,101-104,106-110H,18-20,22-27,32,35-36,90H2,1-7H3,(H,94,114)(H,95,113)(H,96,118)(H,97,115)(H,98,111)(H,99,112)(H,100,116)(H,93,105,117)/t39-,41?,42?,46?,47?,49+,55+,62+,64-,66?,67+,68+,69-,70+,71-,72?,73+,74+,75+,76-,78-,79+,88-/m0/s1
• InChIKey: LMILHUCIOWCPIT-NPYQTNRESA-N
• XLogP: 2.89
• TPSA: 537.40 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1737.32
LogP ≤ 5	2.89
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'}

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-[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]-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-[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]-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 89086306) 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-[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]-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-[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]-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-[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]-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(CC(=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-[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]-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 LMILHUCIOWCPIT-NPYQTNRESA-N. The full InChI is InChI=1S/C88H106ClN11O24/c1-37(2)20-55(92-7)80(111)98-70-73(106)44-11-16-58(38(3)21-44)121-60-30-48-31-61(77(60)123-62-32-49(36-101)75(108)76(109)78(62)124-64-35-88(5,90)79(110)39(4)120-64)122-59-17-12-45(29-54(59)89)74(107)71-84(115)97-69(83(114)94-66-46-23-41-22-42(25-46)26-47(66)24-41)53-33-50(102)34-57(104)65(53)52-28-43(10-15-56(52)103)67(81(112)99-71)95-82(113)68(48)96-87(118)72(100-85(70)116)86(117)93-63(105)27-40-8-13-51(14-9-40)119-19-18-91-6/h8-17,21,28-31,33-34,37,39,41-42,46-47,49,55,62,64,66-76,78-79,91-92,101-104,106-110H,18-20,22-27,32,35-36,90H2,1-7H3,(H,94,114)(H,95,113)(H,96,118)(H,97,115)(H,98,111)(H,99,112)(H,100,116)(H,93,105,117)/t39-,41?,42?,46?,47?,49+,55+,62+,64-,66?,67+,68+,69-,70+,71-,72?,73+,74+,75+,76-,78-,79+,88-/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-[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]-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-[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]-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 1737.32 g/mol, XLogP of 2.89, 19 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-[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]-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 89086306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).