(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-22-N-[2-[4-(2-methoxyethoxy)phenyl]acetyl]-15-methyl-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

C88H105ClN10O25 — CID 89086302

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-22-N-[2-[4-(2-methoxyethoxy)phenyl]acetyl]-15-methyl-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-22-N-[2-[4-(2-methoxyethoxy)phenyl]acetyl]-15-methyl-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 89086302) has the molecular formula C88H105ClN10O25 and a molecular weight of 1738.31 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-22-N-[2-[4-(2-methoxyethoxy)phenyl]acetyl]-15-methyl-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-22-N-[2-[4-(2-methoxyethoxy)phenyl]acetyl]-15-methyl-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: 89086302
• Molecular Formula: C88H105ClN10O25
• Molecular Weight: 1738.31 g/mol
• Exact Mass: 1736.69
• 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-22-N-[2-[4-(2-methoxyethoxy)phenyl]acetyl]-15-methyl-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: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)NC(C(=O)NC(=O)Cc2ccc(OCCOC)cc2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2C)[C@H]1O
• InChI: InChI=1S/C88H105ClN10O25/c1-37(2)20-55(91-6)80(110)97-70-73(105)44-11-16-58(38(3)21-44)121-60-30-48-31-61(77(60)123-62-32-49(36-100)75(107)76(108)78(62)124-64-35-88(5,90)79(109)39(4)120-64)122-59-17-12-45(29-54(59)89)74(106)71-84(114)96-69(83(113)93-66-46-23-41-22-42(25-46)26-47(66)24-41)53-33-50(101)34-57(103)65(53)52-28-43(10-15-56(52)102)67(81(111)98-71)94-82(112)68(48)95-87(117)72(99-85(70)115)86(116)92-63(104)27-40-8-13-51(14-9-40)119-19-18-118-7/h8-17,21,28-31,33-34,37,39,41-42,46-47,49,55,62,64,66-76,78-79,91,100-103,105-109H,18-20,22-27,32,35-36,90H2,1-7H3,(H,93,113)(H,94,112)(H,95,117)(H,96,114)(H,97,110)(H,98,111)(H,99,115)(H,92,104,116)/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: JSSXQHPVPBMBKQ-NPYQTNRESA-N
• XLogP: 3.32
• TPSA: 534.60 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1738.31
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	19
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-22-N-[2-[4-(2-methoxyethoxy)phenyl]acetyl]-15-methyl-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-22-N-[2-[4-(2-methoxyethoxy)phenyl]acetyl]-15-methyl-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 89086302) 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-22-N-[2-[4-(2-methoxyethoxy)phenyl]acetyl]-15-methyl-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-22-N-[2-[4-(2-methoxyethoxy)phenyl]acetyl]-15-methyl-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-22-N-[2-[4-(2-methoxyethoxy)phenyl]acetyl]-15-methyl-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 CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)NC(C(=O)NC(=O)Cc2ccc(OCCOC)cc2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2C)[C@H]1O.

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-22-N-[2-[4-(2-methoxyethoxy)phenyl]acetyl]-15-methyl-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 JSSXQHPVPBMBKQ-NPYQTNRESA-N. The full InChI is InChI=1S/C88H105ClN10O25/c1-37(2)20-55(91-6)80(110)97-70-73(105)44-11-16-58(38(3)21-44)121-60-30-48-31-61(77(60)123-62-32-49(36-100)75(107)76(108)78(62)124-64-35-88(5,90)79(109)39(4)120-64)122-59-17-12-45(29-54(59)89)74(106)71-84(114)96-69(83(113)93-66-46-23-41-22-42(25-46)26-47(66)24-41)53-33-50(101)34-57(103)65(53)52-28-43(10-15-56(52)102)67(81(111)98-71)94-82(112)68(48)95-87(117)72(99-85(70)115)86(116)92-63(104)27-40-8-13-51(14-9-40)119-19-18-118-7/h8-17,21,28-31,33-34,37,39,41-42,46-47,49,55,62,64,66-76,78-79,91,100-103,105-109H,18-20,22-27,32,35-36,90H2,1-7H3,(H,93,113)(H,94,112)(H,95,117)(H,96,114)(H,97,110)(H,98,111)(H,99,115)(H,92,104,116)/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-22-N-[2-[4-(2-methoxyethoxy)phenyl]acetyl]-15-methyl-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-22-N-[2-[4-(2-methoxyethoxy)phenyl]acetyl]-15-methyl-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 1738.31 g/mol, XLogP of 3.32, 19 rotatable bonds, 19 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-22-N-[2-[4-(2-methoxyethoxy)phenyl]acetyl]-15-methyl-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 89086302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).