(1S,2R,18R,19R,22S,25R,28R,40S)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]amino]-2-oxoethyl]-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

C88H105Cl2N11O24 — CID 59290232

About (1S,2R,18R,19R,22S,25R,28R,40S)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]amino]-2-oxoethyl]-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,28R,40S)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]amino]-2-oxoethyl]-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 59290232) has the molecular formula C88H105Cl2N11O24 and a molecular weight of 1771.77 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]amino]-2-oxoethyl]-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,28R,40S)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]amino]-2-oxoethyl]-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: 59290232
• Molecular Formula: C88H105Cl2N11O24
• Molecular Weight: 1771.77 g/mol
• Exact Mass: 1769.67
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]amino]-2-oxoethyl]-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: CNCCOc1ccc(CC(=O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c3ccc(c(Cl)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/C88H105Cl2N11O24/c1-37(2)19-55(93-6)81(113)100-72-74(108)43-10-15-59(53(89)27-43)122-61-29-47-30-62(78(61)124-63-31-48(36-102)76(110)77(111)79(63)125-66-35-88(4,91)80(112)38(3)121-66)123-60-16-11-44(28-54(60)90)75(109)73-87(119)99-71(85(117)96-68-45-21-40-20-41(23-45)24-46(68)22-40)52-32-49(103)33-58(105)67(52)51-26-42(9-14-57(51)104)69(83(115)101-73)98-84(116)70(47)97-82(114)56(94-86(72)118)34-65(107)95-64(106)25-39-7-12-50(13-8-39)120-18-17-92-5/h7-16,26-30,32-33,37-38,40-41,45-46,48,55-56,63,66,68-77,79-80,92-93,102-105,108-112H,17-25,31,34-36,91H2,1-6H3,(H,94,118)(H,96,117)(H,97,114)(H,98,116)(H,99,119)(H,100,113)(H,101,115)(H,95,106,107)/t38-,40?,41?,45?,46?,48+,55+,56-,63+,66-,68?,69+,70+,71-,72+,73-,74+,75+,76+,77-,79-,80+,88-/m0/s1
• InChIKey: MOGQOUFWRWGXCJ-RVIGRWNFSA-N
• XLogP: 3.62
• TPSA: 537.40 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1771.77
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'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)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]amino]-2-oxoethyl]-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,28R,40S)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]amino]-2-oxoethyl]-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 59290232) is (1S,2R,18R,19R,22S,25R,28R,40S)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]amino]-2-oxoethyl]-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,28R,40S)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]amino]-2-oxoethyl]-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,28R,40S)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]amino]-2-oxoethyl]-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 CNCCOc1ccc(CC(=O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c3ccc(c(Cl)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,22S,25R,28R,40S)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]amino]-2-oxoethyl]-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 MOGQOUFWRWGXCJ-RVIGRWNFSA-N. The full InChI is InChI=1S/C88H105Cl2N11O24/c1-37(2)19-55(93-6)81(113)100-72-74(108)43-10-15-59(53(89)27-43)122-61-29-47-30-62(78(61)124-63-31-48(36-102)76(110)77(111)79(63)125-66-35-88(4,91)80(112)38(3)121-66)123-60-16-11-44(28-54(60)90)75(109)73-87(119)99-71(85(117)96-68-45-21-40-20-41(23-45)24-46(68)22-40)52-32-49(103)33-58(105)67(52)51-26-42(9-14-57(51)104)69(83(115)101-73)98-84(116)70(47)97-82(114)56(94-86(72)118)34-65(107)95-64(106)25-39-7-12-50(13-8-39)120-18-17-92-5/h7-16,26-30,32-33,37-38,40-41,45-46,48,55-56,63,66,68-77,79-80,92-93,102-105,108-112H,17-25,31,34-36,91H2,1-6H3,(H,94,118)(H,96,117)(H,97,114)(H,98,116)(H,99,119)(H,100,113)(H,101,115)(H,95,106,107)/t38-,40?,41?,45?,46?,48+,55+,56-,63+,66-,68?,69+,70+,71-,72+,73-,74+,75+,76+,77-,79-,80+,88-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]amino]-2-oxoethyl]-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,28R,40S)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]amino]-2-oxoethyl]-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 1771.77 g/mol, XLogP of 3.62, 20 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,28R,40S)-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-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[2-[4-[2-(methylamino)ethoxy]phenyl]acetyl]amino]-2-oxoethyl]-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 59290232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).