(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

C80H93ClN10O24S — CID 88991507

IUPAC(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
SMILESCN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NS(=O)(=O)c2ccc(OCCN(C)C)cc2)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](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2C)[C@H]1O
InChIInChI=1S/C80H93ClN10O24S/c1-34(2)19-50(82-4)73(102)88-65-67(97)39-8-15-54(35(3)20-39)112-56-28-43-29-57(72(56)115-80-71(101)70(100)69(99)58(33-92)114-80)113-55-16-9-40(27-49(55)81)68(98)66-79(108)87-64(77(106)84-61-41-22-36-21-37(24-41)25-42(61)23-36)48-30-44(93)31-53(95)60(48)47-26-38(7-14-52(47)94)62(75(104)89-66)86-76(105)63(43)85-74(103)51(83-78(65)107)32-59(96)90-116(109,110)46-12-10-45(11-13-46)111-18-17-91(5)6/h7-16,20,26-31,34,36-37,41-42,50-51,58,61-71,80,82,92-95,97-101H,17-19,21-25,32-33H2,1-6H3,(H,83,107)(H,84,106)(H,85,103)(H,86,105)(H,87,108)(H,88,102)(H,89,104)(H,90,96)/t36?,37?,41?,42?,50-,51+,58-,61?,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,80+/m1/s1
InChIKeyQVUSSDRRGCHRQT-DTPTYESTSA-N
MW1646.19 g/mol
LogP2.34
Rot. Bonds18

About (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-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-3,5,8,10,12(48),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)-5-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (PubChem CID 88991507) has the molecular formula C80H93ClN10O24S and a molecular weight of 1646.19 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-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-3,5,8,10,12(48),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)-5-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
PubChem CID88991507
Molecular FormulaC80H93ClN10O24S
Molecular Weight1646.19 g/mol
Exact Mass1644.58
IUPAC Name(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
SMILESCN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NS(=O)(=O)c2ccc(OCCN(C)C)cc2)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](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2C)[C@H]1O
InChIInChI=1S/C80H93ClN10O24S/c1-34(2)19-50(82-4)73(102)88-65-67(97)39-8-15-54(35(3)20-39)112-56-28-43-29-57(72(56)115-80-71(101)70(100)69(99)58(33-92)114-80)113-55-16-9-40(27-49(55)81)68(98)66-79(108)87-64(77(106)84-61-41-22-36-21-37(24-41)25-42(61)23-36)48-30-44(93)31-53(95)60(48)47-26-38(7-14-52(47)94)62(75(104)89-66)86-76(105)63(43)85-74(103)51(83-78(65)107)32-59(96)90-116(109,110)46-12-10-45(11-13-46)111-18-17-91(5)6/h7-16,20,26-31,34,36-37,41-42,50-51,58,61-71,80,82,92-95,97-101H,17-19,21-25,32-33H2,1-6H3,(H,83,107)(H,84,106)(H,85,103)(H,86,105)(H,87,108)(H,88,102)(H,89,104)(H,90,96)/t36?,37?,41?,42?,50-,51+,58-,61?,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,80+/m1/s1
InChIKeyQVUSSDRRGCHRQT-DTPTYESTSA-N
XLogP2.34
TPSA510.43 Ų
H-Bond Donors18
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001646.19
LogP ≤ 52.34
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1026

Analyze (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-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-3,5,8,10,12(48),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)-5-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (CID 88991507) is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-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-3,5,8,10,12(48),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)-5-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-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-3,5,8,10,12(48),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)-5-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-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-3,5,8,10,12(48),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(=O)NS(=O)(=O)c2ccc(OCCN(C)C)cc2)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](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2C)[C@H]1O.
What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?
The InChIKey is QVUSSDRRGCHRQT-DTPTYESTSA-N. The full InChI is InChI=1S/C80H93ClN10O24S/c1-34(2)19-50(82-4)73(102)88-65-67(97)39-8-15-54(35(3)20-39)112-56-28-43-29-57(72(56)115-80-71(101)70(100)69(99)58(33-92)114-80)113-55-16-9-40(27-49(55)81)68(98)66-79(108)87-64(77(106)84-61-41-22-36-21-37(24-41)25-42(61)23-36)48-30-44(93)31-53(95)60(48)47-26-38(7-14-52(47)94)62(75(104)89-66)86-76(105)63(43)85-74(103)51(83-78(65)107)32-59(96)90-116(109,110)46-12-10-45(11-13-46)111-18-17-91(5)6/h7-16,20,26-31,34,36-37,41-42,50-51,58,61-71,80,82,92-95,97-101H,17-19,21-25,32-33H2,1-6H3,(H,83,107)(H,84,106)(H,85,103)(H,86,105)(H,87,108)(H,88,102)(H,89,104)(H,90,96)/t36?,37?,41?,42?,50-,51+,58-,61?,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,80+/m1/s1.
What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-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-3,5,8,10,12(48),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)-5-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide has a molecular weight of 1646.19 g/mol, XLogP of 2.34, 18 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-5-chloro-22-[2-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide is sourced from PubChem (CID 88991507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).