(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methanesulfonamido)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-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

C84H96Cl2N8O24S — CID 58108878

About (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methanesulfonamido)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-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)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methanesulfonamido)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-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 58108878) has the molecular formula C84H96Cl2N8O24S and a molecular weight of 1704.70 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)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methanesulfonamido)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-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)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methanesulfonamido)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-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: 58108878
• Molecular Formula: C84H96Cl2N8O24S
• Molecular Weight: 1704.70 g/mol
• Exact Mass: 1702.56
• IUPAC Name: (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methanesulfonamido)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-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: CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2ccc(OCCCNS(C)(=O)=O)cc2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)CC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C84H96Cl2N8O24S/c1-5-40(19-37(2)3)79(107)93-71-59(98)28-47(31-67(101)90-84(111)89-48-10-12-50(13-11-48)114-18-6-17-88-119(4,112)113)80(108)91-69-46-29-64(115-62-15-8-42(73(71)102)26-55(62)85)78(118-83-77(106)76(105)75(104)66(36-87)117-83)65(30-46)116-63-16-9-43(27-56(63)86)74(103)72-82(110)92-70(61(100)34-51-44-21-38-20-39(23-44)24-45(51)22-38)54-32-49(95)33-58(97)68(54)53-25-41(7-14-57(53)96)52(35-60(69)99)81(109)94-72/h7-16,25-27,29-30,32-33,37-40,44-45,47,51-52,66,69-77,83,88,95-97,102-106H,5-6,17-24,28,31,34-36,87H2,1-4H3,(H,91,108)(H,92,110)(H,93,107)(H,94,109)(H2,89,90,101,111)/t38?,39?,40-,44?,45?,47+,51?,52-,66-,69-,70+,71+,72+,73-,74-,75-,76+,77-,83+/m1/s1
• InChIKey: YJFKOPNQUPZUNT-XHRXSLJZSA-N
• XLogP: 7.38
• TPSA: 505.99 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1704.70
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

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)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methanesulfonamido)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-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)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methanesulfonamido)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-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 58108878) is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methanesulfonamido)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-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)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methanesulfonamido)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-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)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methanesulfonamido)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-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 CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2ccc(OCCCNS(C)(=O)=O)cc2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)CC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O.

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)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methanesulfonamido)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-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 YJFKOPNQUPZUNT-XHRXSLJZSA-N. The full InChI is InChI=1S/C84H96Cl2N8O24S/c1-5-40(19-37(2)3)79(107)93-71-59(98)28-47(31-67(101)90-84(111)89-48-10-12-50(13-11-48)114-18-6-17-88-119(4,112)113)80(108)91-69-46-29-64(115-62-15-8-42(73(71)102)26-55(62)85)78(118-83-77(106)76(105)75(104)66(36-87)117-83)65(30-46)116-63-16-9-43(27-56(63)86)74(103)72-82(110)92-70(61(100)34-51-44-21-38-20-39(23-44)24-45(51)22-38)54-32-49(95)33-58(97)68(54)53-25-41(7-14-57(53)96)52(35-60(69)99)81(109)94-72/h7-16,25-27,29-30,32-33,37-40,44-45,47,51-52,66,69-77,83,88,95-97,102-106H,5-6,17-24,28,31,34-36,87H2,1-4H3,(H,91,108)(H,92,110)(H,93,107)(H,94,109)(H2,89,90,101,111)/t38?,39?,40-,44?,45?,47+,51?,52-,66-,69-,70+,71+,72+,73-,74-,75-,76+,77-,83+/m1/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)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methanesulfonamido)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-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)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methanesulfonamido)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-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 1704.70 g/mol, XLogP of 7.38, 20 rotatable bonds, 16 hydrogen bond donors, and 25 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)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methanesulfonamido)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-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 58108878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).