(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[2-butoxy-5-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide

C94H114Cl2N8O26 — CID 58108602

About (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[2-butoxy-5-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[2-butoxy-5-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide (PubChem CID 58108602) has the molecular formula C94H114Cl2N8O26 and a molecular weight of 1842.88 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[2-butoxy-5-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[2-butoxy-5-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide
• PubChem CID: 58108602
• Molecular Formula: C94H114Cl2N8O26
• Molecular Weight: 1842.88 g/mol
• Exact Mass: 1840.72
• IUPAC Name: (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[2-butoxy-5-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide
• SMILES: CCCCOc1ccc(OCCNC)cc1NC(=O)NC(=O)C[C@@H]1CC(=O)[C@H](NC(=O)[C@H](CC)CC(C)C)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[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(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](CC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)CC1C3CC4CC(C3)CC1C4)NC2=O
• InChI: InChI=1S/C94H114Cl2N8O26/c1-8-10-20-124-70-18-14-55(123-21-19-98-7)37-62(70)99-93(122)100-74(112)34-53-31-65(109)79(103-88(118)46(9-2)22-42(3)4)81(113)48-12-16-68(60(95)29-48)126-71-32-52-33-72(85(71)130-92-86(84(116)83(115)73(41-105)128-92)129-75-40-94(6,97)87(117)43(5)125-75)127-69-17-13-49(30-61(69)96)82(114)80-91(121)102-78(67(111)38-56-50-24-44-23-45(26-50)27-51(56)25-44)59-35-54(106)36-64(108)76(59)58-28-47(11-15-63(58)107)57(90(120)104-80)39-66(110)77(52)101-89(53)119/h11-18,28-30,32-33,35-37,42-46,50-51,53,56-57,73,75,77-84,86-87,92,98,105-108,113-117H,8-10,19-27,31,34,38-41,97H2,1-7H3,(H,101,119)(H,102,121)(H,103,118)(H,104,120)(H2,99,100,112,122)/t43-,44?,45?,46+,50?,51?,53-,56?,57+,73+,75-,77+,78-,79-,80-,81+,82+,83+,84-,86+,87+,92-,94-/m0/s1
• InChIKey: DCCCJSMCLTTXFX-HVRPAPHWSA-N
• XLogP: 9.11
• TPSA: 519.77 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1842.88
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[2-butoxy-5-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

The IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[2-butoxy-5-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide (CID 58108602) is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[2-butoxy-5-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide.

What is the SMILES notation for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[2-butoxy-5-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[2-butoxy-5-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide is CCCCOc1ccc(OCCNC)cc1NC(=O)NC(=O)C[C@@H]1CC(=O)[C@H](NC(=O)[C@H](CC)CC(C)C)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[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(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](CC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)CC1C3CC4CC(C3)CC1C4)NC2=O.

What is the InChIKey of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[2-butoxy-5-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

The InChIKey is DCCCJSMCLTTXFX-HVRPAPHWSA-N. The full InChI is InChI=1S/C94H114Cl2N8O26/c1-8-10-20-124-70-18-14-55(123-21-19-98-7)37-62(70)99-93(122)100-74(112)34-53-31-65(109)79(103-88(118)46(9-2)22-42(3)4)81(113)48-12-16-68(60(95)29-48)126-71-32-52-33-72(85(71)130-92-86(84(116)83(115)73(41-105)128-92)129-75-40-94(6,97)87(117)43(5)125-75)127-69-17-13-49(30-61(69)96)82(114)80-91(121)102-78(67(111)38-56-50-24-44-23-45(26-50)27-51(56)25-44)59-35-54(106)36-64(108)76(59)58-28-47(11-15-63(58)107)57(90(120)104-80)39-66(110)77(52)101-89(53)119/h11-18,28-30,32-33,35-37,42-46,50-51,53,56-57,73,75,77-84,86-87,92,98,105-108,113-117H,8-10,19-27,31,34,38-41,97H2,1-7H3,(H,101,119)(H,102,121)(H,103,118)(H,104,120)(H2,99,100,112,122)/t43-,44?,45?,46+,50?,51?,53-,56?,57+,73+,75-,77+,78-,79-,80-,81+,82+,83+,84-,86+,87+,92-,94-/m0/s1.

What are the key properties of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[2-butoxy-5-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[2-butoxy-5-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide has a molecular weight of 1842.88 g/mol, XLogP of 9.11, 24 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[2-[[2-butoxy-5-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[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-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide is sourced from PubChem (CID 58108602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).