[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32-trihydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-40-(propan-2-ylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-hexylcarbamate

C71H87ClN10O21 — CID 88985448

About [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32-trihydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-40-(propan-2-ylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-hexylcarbamate

[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32-trihydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-40-(propan-2-ylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-hexylcarbamate (PubChem CID 88985448) has the molecular formula C71H87ClN10O21 and a molecular weight of 1451.98 g/mol. Its IUPAC name is [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32-trihydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-40-(propan-2-ylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-hexylcarbamate.

Molecular Properties

• Compound Name: [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32-trihydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-40-(propan-2-ylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-hexylcarbamate
• PubChem CID: 88985448
• Molecular Formula: C71H87ClN10O21
• Molecular Weight: 1451.98 g/mol
• Exact Mass: 1450.57
• IUPAC Name: [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32-trihydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-40-(propan-2-ylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-hexylcarbamate
• SMILES: CCCCCCNC(=O)Oc1cc(C)c2c(c1)[C@@H](C(=O)NC(C)C)NC(=O)[C@H]1NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(C)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@H]1O)c1ccc(O)c-2c1
• InChI: InChI=1S/C71H87ClN10O21/c1-9-10-11-12-19-75-71(98)99-38-22-33(7)51-39-23-34(13-16-44(39)84)52-65(93)82-56(69(97)80-54(40(51)27-38)67(95)76-31(4)5)58(87)36-15-18-46(41(72)24-36)101-48-26-37-25-47(62(48)103-70-61(90)60(89)59(88)49(29-83)102-70)100-45-17-14-35(21-32(45)6)57(86)55(81-63(91)42(74-8)20-30(2)3)68(96)77-43(28-50(73)85)64(92)78-53(37)66(94)79-52/h13-18,21-27,30-31,42-43,49,52-61,70,74,83-84,86-90H,9-12,19-20,28-29H2,1-8H3,(H2,73,85)(H,75,98)(H,76,95)(H,77,96)(H,78,92)(H,79,94)(H,80,97)(H,81,91)(H,82,93)/t42-,43+,49-,52-,53-,54+,55-,56+,57-,58-,59-,60+,61-,70+/m1/s1
• InChIKey: OGAIRUUMGJNEAA-XULGWQFLSA-N
• XLogP: 2.53
• TPSA: 475.68 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.98
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	22

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,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32-trihydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-40-(propan-2-ylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-hexylcarbamate?

The IUPAC name of [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32-trihydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-40-(propan-2-ylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-hexylcarbamate (CID 88985448) is [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32-trihydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-40-(propan-2-ylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-hexylcarbamate.

What is the SMILES notation for [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32-trihydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-40-(propan-2-ylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-hexylcarbamate?

The canonical SMILES for [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32-trihydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-40-(propan-2-ylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-hexylcarbamate is CCCCCCNC(=O)Oc1cc(C)c2c(c1)[C@@H](C(=O)NC(C)C)NC(=O)[C@H]1NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(C)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@H]1O)c1ccc(O)c-2c1.

What is the InChIKey of [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32-trihydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-40-(propan-2-ylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-hexylcarbamate?

The InChIKey is OGAIRUUMGJNEAA-XULGWQFLSA-N. The full InChI is InChI=1S/C71H87ClN10O21/c1-9-10-11-12-19-75-71(98)99-38-22-33(7)51-39-23-34(13-16-44(39)84)52-65(93)82-56(69(97)80-54(40(51)27-38)67(95)76-31(4)5)58(87)36-15-18-46(41(72)24-36)101-48-26-37-25-47(62(48)103-70-61(90)60(89)59(88)49(29-83)102-70)100-45-17-14-35(21-32(45)6)57(86)55(81-63(91)42(74-8)20-30(2)3)68(96)77-43(28-50(73)85)64(92)78-53(37)66(94)79-52/h13-18,21-27,30-31,42-43,49,52-61,70,74,83-84,86-90H,9-12,19-20,28-29H2,1-8H3,(H2,73,85)(H,75,98)(H,76,95)(H,77,96)(H,78,92)(H,79,94)(H,80,97)(H,81,91)(H,82,93)/t42-,43+,49-,52-,53-,54+,55-,56+,57-,58-,59-,60+,61-,70+/m1/s1.

What are the key properties of [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32-trihydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-40-(propan-2-ylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-hexylcarbamate?

[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32-trihydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-40-(propan-2-ylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-hexylcarbamate has a molecular weight of 1451.98 g/mol, XLogP of 2.53, 18 rotatable bonds, 17 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)-22-(2-amino-2-oxoethyl)-5-chloro-2,18,32-trihydroxy-15,35-dimethyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-40-(propan-2-ylcarbamoyl)-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-pentadecaen-37-yl] N-hexylcarbamate is sourced from PubChem (CID 88985448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).