[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35-trihydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-37-yl] N-octylcarbamate

C95H124ClN9O26 — CID 58108730

About [(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35-trihydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-37-yl] N-octylcarbamate

[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35-trihydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-37-yl] N-octylcarbamate (PubChem CID 58108730) has the molecular formula C95H124ClN9O26 and a molecular weight of 1843.53 g/mol. Its IUPAC name is [(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35-trihydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-37-yl] N-octylcarbamate.

Molecular Properties

• Compound Name: [(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35-trihydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-37-yl] N-octylcarbamate
• PubChem CID: 58108730
• Molecular Formula: C95H124ClN9O26
• Molecular Weight: 1843.53 g/mol
• Exact Mass: 1841.83
• IUPAC Name: [(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35-trihydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-37-yl] N-octylcarbamate
• SMILES: CCCCCCCCNC(=O)Oc1cc(O)c2c(c1)[C@@H](C(=O)CC1C3CC4CC(C3)CC1C4)NC(=O)[C@H]1NC(=O)[C@H](CC(=O)C3NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4OC3OC(CO)C(O)C(O)C3OC3CC(C)(N)C(O)C(C)O3)Oc3ccc(cc3)[C@H]1OC1CC(C)(N)C(O)C(C)O1)c1ccc(O)c-2c1
• InChI: InChI=1S/C95H124ClN9O26/c1-9-10-11-12-13-14-23-101-93(122)126-56-36-60-75(64(108)37-56)59-30-49(17-21-63(59)107)58-39-66(110)76-53-33-69(125-55-19-15-48(16-20-55)83(129-73-40-94(6,98)86(116)44(4)123-73)79(105-89(58)119)91(121)103-77(60)67(111)38-57-51-26-46-25-47(28-51)29-52(57)27-46)84(131-92-85(82(115)81(114)71(42-106)128-92)130-74-41-95(7,99)87(117)45(5)124-74)70(34-53)127-68-22-18-50(31-61(68)96)80(113)78(104-90(120)62(100-8)24-43(2)3)65(109)32-54(35-72(97)112)88(118)102-76/h15-22,30-31,33-34,36-37,43-47,51-52,54,57-58,62,71,73-74,76-83,85-87,92,100,106-108,113-117H,9-14,23-29,32,35,38-42,98-99H2,1-8H3,(H2,97,112)(H,101,122)(H,102,118)(H,103,121)(H,104,120)(H,105,119)/t44?,45?,46?,47?,51?,52?,54-,57?,58+,62+,71?,73?,74?,76?,77-,78-,79-,80+,81?,82?,83+,85?,86?,87?,92?,94?,95?/m0/s1
• InChIKey: DCLYCXMKBHBALZ-ICCZHPKKSA-N
• XLogP: 7.36
• TPSA: 548.78 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1843.53
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	29

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,28R,40S)-40-[2-(2-adamantyl)acetyl]-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35-trihydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-37-yl] N-octylcarbamate?

The IUPAC name of [(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35-trihydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-37-yl] N-octylcarbamate (CID 58108730) is [(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35-trihydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-37-yl] N-octylcarbamate.

What is the SMILES notation for [(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35-trihydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-37-yl] N-octylcarbamate?

The canonical SMILES for [(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35-trihydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-37-yl] N-octylcarbamate is CCCCCCCCNC(=O)Oc1cc(O)c2c(c1)[C@@H](C(=O)CC1C3CC4CC(C3)CC1C4)NC(=O)[C@H]1NC(=O)[C@H](CC(=O)C3NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4OC3OC(CO)C(O)C(O)C3OC3CC(C)(N)C(O)C(C)O3)Oc3ccc(cc3)[C@H]1OC1CC(C)(N)C(O)C(C)O1)c1ccc(O)c-2c1.

What is the InChIKey of [(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35-trihydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-37-yl] N-octylcarbamate?

The InChIKey is DCLYCXMKBHBALZ-ICCZHPKKSA-N. The full InChI is InChI=1S/C95H124ClN9O26/c1-9-10-11-12-13-14-23-101-93(122)126-56-36-60-75(64(108)37-56)59-30-49(17-21-63(59)107)58-39-66(110)76-53-33-69(125-55-19-15-48(16-20-55)83(129-73-40-94(6,98)86(116)44(4)123-73)79(105-89(58)119)91(121)103-77(60)67(111)38-57-51-26-46-25-47(28-51)29-52(57)27-46)84(131-92-85(82(115)81(114)71(42-106)128-92)130-74-41-95(7,99)87(117)45(5)124-74)70(34-53)127-68-22-18-50(31-61(68)96)80(113)78(104-90(120)62(100-8)24-43(2)3)65(109)32-54(35-72(97)112)88(118)102-76/h15-22,30-31,33-34,36-37,43-47,51-52,54,57-58,62,71,73-74,76-83,85-87,92,100,106-108,113-117H,9-14,23-29,32,35,38-42,98-99H2,1-8H3,(H2,97,112)(H,101,122)(H,102,118)(H,103,121)(H,104,120)(H,105,119)/t44?,45?,46?,47?,51?,52?,54-,57?,58+,62+,71?,73?,74?,76?,77-,78-,79-,80+,81?,82?,83+,85?,86?,87?,92?,94?,95?/m0/s1.

What are the key properties of [(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35-trihydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-37-yl] N-octylcarbamate?

[(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35-trihydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-37-yl] N-octylcarbamate has a molecular weight of 1843.53 g/mol, XLogP of 7.36, 25 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,18R,19R,22S,28R,40S)-40-[2-(2-adamantyl)acetyl]-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-18,32,35-trihydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-37-yl] N-octylcarbamate is sourced from PubChem (CID 58108730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).