(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,3S,4R,5R,6S)-6-[[[4-(4-chlorophenyl)benzoyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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

C82H85Cl3N10O21 — CID 25142377

About (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,3S,4R,5R,6S)-6-[[[4-(4-chlorophenyl)benzoyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,3S,4R,5R,6S)-6-[[[4-(4-chlorophenyl)benzoyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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 25142377) has the molecular formula C82H85Cl3N10O21 and a molecular weight of 1652.99 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,3S,4R,5R,6S)-6-[[[4-(4-chlorophenyl)benzoyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,3S,4R,5R,6S)-6-[[[4-(4-chlorophenyl)benzoyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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: 25142377
• Molecular Formula: C82H85Cl3N10O21
• Molecular Weight: 1652.99 g/mol
• Exact Mass: 1650.50
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,3S,4R,5R,6S)-6-[[[4-(4-chlorophenyl)benzoyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)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]2O[C@@H](CNC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@@H](O)[C@@H]2O)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C82H85Cl3N10O21/c1-33(2)18-51(87-3)75(106)94-66-68(100)40-11-16-55(49(84)25-40)113-57-27-44-28-58(73(57)116-82-72(104)71(103)70(102)59(115-82)32-88-74(105)38-6-4-36(5-7-38)37-8-13-45(83)14-9-37)114-56-17-12-41(26-50(56)85)69(101)67-81(112)93-65(79(110)90-62-42-20-34-19-35(22-42)23-43(62)21-34)48-29-46(96)30-54(98)61(48)47-24-39(10-15-53(47)97)63(77(108)95-67)92-78(109)64(44)91-76(107)52(31-60(86)99)89-80(66)111/h4-17,24-30,33-35,42-43,51-52,59,62-72,82,87,96-98,100-104H,18-23,31-32H2,1-3H3,(H2,86,99)(H,88,105)(H,89,111)(H,90,110)(H,91,107)(H,92,109)(H,93,112)(H,94,106)(H,95,108)/t34?,35?,42?,43?,51-,52+,59+,62?,63-,64-,65+,66-,67+,68-,69-,70+,71-,72+,82-/m1/s1
• InChIKey: DYJOWKWUPLXDFN-HTOHPGFKSA-N
• XLogP: 5.48
• TPSA: 486.68 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1652.99
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,3S,4R,5R,6S)-6-[[[4-(4-chlorophenyl)benzoyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,3S,4R,5R,6S)-6-[[[4-(4-chlorophenyl)benzoyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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 25142377) is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,3S,4R,5R,6S)-6-[[[4-(4-chlorophenyl)benzoyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,3S,4R,5R,6S)-6-[[[4-(4-chlorophenyl)benzoyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,3S,4R,5R,6S)-6-[[[4-(4-chlorophenyl)benzoyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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 CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)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]2O[C@@H](CNC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@@H](O)[C@@H]2O)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,3S,4R,5R,6S)-6-[[[4-(4-chlorophenyl)benzoyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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 DYJOWKWUPLXDFN-HTOHPGFKSA-N. The full InChI is InChI=1S/C82H85Cl3N10O21/c1-33(2)18-51(87-3)75(106)94-66-68(100)40-11-16-55(49(84)25-40)113-57-27-44-28-58(73(57)116-82-72(104)71(103)70(102)59(115-82)32-88-74(105)38-6-4-36(5-7-38)37-8-13-45(83)14-9-37)114-56-17-12-41(26-50(56)85)69(101)67-81(112)93-65(79(110)90-62-42-20-34-19-35(22-42)23-43(62)21-34)48-29-46(96)30-54(98)61(48)47-24-39(10-15-53(47)97)63(77(108)95-67)92-78(109)64(44)91-76(107)52(31-60(86)99)89-80(66)111/h4-17,24-30,33-35,42-43,51-52,59,62-72,82,87,96-98,100-104H,18-23,31-32H2,1-3H3,(H2,86,99)(H,88,105)(H,89,111)(H,90,110)(H,91,107)(H,92,109)(H,93,112)(H,94,106)(H,95,108)/t34?,35?,42?,43?,51-,52+,59+,62?,63-,64-,65+,66-,67+,68-,69-,70+,71-,72+,82-/m1/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,3S,4R,5R,6S)-6-[[[4-(4-chlorophenyl)benzoyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,3S,4R,5R,6S)-6-[[[4-(4-chlorophenyl)benzoyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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 1652.99 g/mol, XLogP of 5.48, 15 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,3S,4R,5R,6S)-6-[[[4-(4-chlorophenyl)benzoyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-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 25142377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).