[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-[3-(dimethylamino)propylcarbamoyl]-2,18,32,35-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate

C73H91Cl2N11O22 — CID 58108647

About [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-[3-(dimethylamino)propylcarbamoyl]-2,18,32,35-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate

[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-[3-(dimethylamino)propylcarbamoyl]-2,18,32,35-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate (PubChem CID 58108647) has the molecular formula C73H91Cl2N11O22 and a molecular weight of 1545.49 g/mol. Its IUPAC name is [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-[3-(dimethylamino)propylcarbamoyl]-2,18,32,35-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate.

Molecular Properties

• Compound Name: [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-[3-(dimethylamino)propylcarbamoyl]-2,18,32,35-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate
• PubChem CID: 58108647
• Molecular Formula: C73H91Cl2N11O22
• Molecular Weight: 1545.49 g/mol
• Exact Mass: 1543.57
• IUPAC Name: [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-[3-(dimethylamino)propylcarbamoyl]-2,18,32,35-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate
• SMILES: CCCCCCCCNC(=O)Oc1cc(O)c2c(c1)[C@@H](C(=O)NCCCN(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(Cl)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/C73H91Cl2N11O22/c1-7-8-9-10-11-12-20-79-73(103)104-38-29-40-53(46(89)30-38)39-24-34(14-17-45(39)88)54-68(99)85-58(71(102)83-56(40)67(98)78-21-13-22-86(5)6)60(92)36-16-19-48(42(75)26-36)106-50-28-37-27-49(64(50)108-72-63(95)62(94)61(93)51(32-87)107-72)105-47-18-15-35(25-41(47)74)59(91)57(84-65(96)43(77-4)23-33(2)3)70(101)80-44(31-52(76)90)66(97)81-55(37)69(100)82-54/h14-19,24-30,33,43-44,51,54-63,72,77,87-89,91-95H,7-13,20-23,31-32H2,1-6H3,(H2,76,90)(H,78,98)(H,79,103)(H,80,101)(H,81,97)(H,82,100)(H,83,102)(H,84,96)(H,85,99)/t43-,44+,51-,54-,55-,56+,57-,58+,59-,60-,61-,62+,63-,72+/m1/s1
• InChIKey: DQWCKPICNQVPMP-DKEVQMKTSA-N
• XLogP: 2.60
• TPSA: 499.15 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1545.49
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

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)-5,15-dichloro-40-[3-(dimethylamino)propylcarbamoyl]-2,18,32,35-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate?

The IUPAC name of [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-[3-(dimethylamino)propylcarbamoyl]-2,18,32,35-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate (CID 58108647) is [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-[3-(dimethylamino)propylcarbamoyl]-2,18,32,35-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate.

What is the SMILES notation for [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-[3-(dimethylamino)propylcarbamoyl]-2,18,32,35-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate?

The canonical SMILES for [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-[3-(dimethylamino)propylcarbamoyl]-2,18,32,35-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate is CCCCCCCCNC(=O)Oc1cc(O)c2c(c1)[C@@H](C(=O)NCCCN(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(Cl)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)-5,15-dichloro-40-[3-(dimethylamino)propylcarbamoyl]-2,18,32,35-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate?

The InChIKey is DQWCKPICNQVPMP-DKEVQMKTSA-N. The full InChI is InChI=1S/C73H91Cl2N11O22/c1-7-8-9-10-11-12-20-79-73(103)104-38-29-40-53(46(89)30-38)39-24-34(14-17-45(39)88)54-68(99)85-58(71(102)83-56(40)67(98)78-21-13-22-86(5)6)60(92)36-16-19-48(42(75)26-36)106-50-28-37-27-49(64(50)108-72-63(95)62(94)61(93)51(32-87)107-72)105-47-18-15-35(25-41(47)74)59(91)57(84-65(96)43(77-4)23-33(2)3)70(101)80-44(31-52(76)90)66(97)81-55(37)69(100)82-54/h14-19,24-30,33,43-44,51,54-63,72,77,87-89,91-95H,7-13,20-23,31-32H2,1-6H3,(H2,76,90)(H,78,98)(H,79,103)(H,80,101)(H,81,97)(H,82,100)(H,83,102)(H,84,96)(H,85,99)/t43-,44+,51-,54-,55-,56+,57-,58+,59-,60-,61-,62+,63-,72+/m1/s1.

What are the key properties of [(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-[3-(dimethylamino)propylcarbamoyl]-2,18,32,35-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate?

[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-[3-(dimethylamino)propylcarbamoyl]-2,18,32,35-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate has a molecular weight of 1545.49 g/mol, XLogP of 2.60, 23 rotatable bonds, 18 hydrogen bond donors, and 24 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)-5,15-dichloro-40-[3-(dimethylamino)propylcarbamoyl]-2,18,32,35-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-37-yl] N-octylcarbamate is sourced from PubChem (CID 58108647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).