(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-N-(2-bicyclo[3.3.1]nonanyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-36-[[2-(octylamino)ethylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide

C80H104ClN11O21 — CID 88991523

IUPAC(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-N-(2-bicyclo[3.3.1]nonanyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-36-[[2-(octylamino)ethylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide
SMILESCCCCCCCCNCCNCc1c(O)cc2c(c1O)-c1cc(ccc1O)[C@H]1NC(=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](O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)NC1CCC2CCCC1C2
InChIInChI=1S/C80H104ClN11O21/c1-6-7-8-9-10-11-23-84-24-25-85-35-47-53(95)33-46-60(68(47)99)45-29-41(16-20-52(45)94)61-75(105)92-65(79(109)90-63(46)77(107)86-49-19-15-39-13-12-14-40(49)28-39)67(98)43-18-22-55(48(81)30-43)111-57-32-44-31-56(72(57)113-80-71(102)70(101)69(100)58(36-93)112-80)110-54-21-17-42(27-38(54)4)66(97)64(91-73(103)50(83-5)26-37(2)3)78(108)87-51(34-59(82)96)74(104)88-62(44)76(106)89-61/h16-18,20-22,27,29-33,37,39-40,49-51,58,61-67,69-71,80,83-85,93-95,97-102H,6-15,19,23-26,28,34-36H2,1-5H3,(H2,82,96)(H,86,107)(H,87,108)(H,88,104)(H,89,106)(H,90,109)(H,91,103)(H,92,105)/t39?,40?,49?,50-,51+,58-,61-,62-,63+,64-,65+,66-,67-,69-,70+,71-,80+/m1/s1
InChIKeyFNZZLEKUTSZCKP-UQBMRZEDSA-N
MW1591.22 g/mol
LogP3.56
Rot. Bonds24

About (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-N-(2-bicyclo[3.3.1]nonanyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-36-[[2-(octylamino)ethylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-N-(2-bicyclo[3.3.1]nonanyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-36-[[2-(octylamino)ethylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide (PubChem CID 88991523) has the molecular formula C80H104ClN11O21 and a molecular weight of 1591.22 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-N-(2-bicyclo[3.3.1]nonanyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-36-[[2-(octylamino)ethylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide.

Molecular Properties

Compound Name(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-N-(2-bicyclo[3.3.1]nonanyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-36-[[2-(octylamino)ethylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide
PubChem CID88991523
Molecular FormulaC80H104ClN11O21
Molecular Weight1591.22 g/mol
Exact Mass1589.71
IUPAC Name(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-N-(2-bicyclo[3.3.1]nonanyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-36-[[2-(octylamino)ethylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide
SMILESCCCCCCCCNCCNCc1c(O)cc2c(c1O)-c1cc(ccc1O)[C@H]1NC(=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](O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)NC1CCC2CCCC1C2
InChIInChI=1S/C80H104ClN11O21/c1-6-7-8-9-10-11-23-84-24-25-85-35-47-53(95)33-46-60(68(47)99)45-29-41(16-20-52(45)94)61-75(105)92-65(79(109)90-63(46)77(107)86-49-19-15-39-13-12-14-40(49)28-39)67(98)43-18-22-55(48(81)30-43)111-57-32-44-31-56(72(57)113-80-71(102)70(101)69(100)58(36-93)112-80)110-54-21-17-42(27-38(54)4)66(97)64(91-73(103)50(83-5)26-37(2)3)78(108)87-51(34-59(82)96)74(104)88-62(44)76(106)89-61/h16-18,20-22,27,29-33,37,39-40,49-51,58,61-67,69-71,80,83-85,93-95,97-102H,6-15,19,23-26,28,34-36H2,1-5H3,(H2,82,96)(H,86,107)(H,87,108)(H,88,104)(H,89,106)(H,90,109)(H,91,103)(H,92,105)/t39?,40?,49?,50-,51+,58-,61-,62-,63+,64-,65+,66-,67-,69-,70+,71-,80+/m1/s1
InChIKeyFNZZLEKUTSZCKP-UQBMRZEDSA-N
XLogP3.56
TPSA501.87 Ų
H-Bond Donors20
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001591.22
LogP ≤ 53.56
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-N-(2-bicyclo[3.3.1]nonanyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-36-[[2-(octylamino)ethylamino]methyl]-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),30,32,34,36,38,46,49-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)-22-(2-amino-2-oxoethyl)-N-(2-bicyclo[3.3.1]nonanyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-36-[[2-(octylamino)ethylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide?
The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-N-(2-bicyclo[3.3.1]nonanyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-36-[[2-(octylamino)ethylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide (CID 88991523) is (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-N-(2-bicyclo[3.3.1]nonanyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-36-[[2-(octylamino)ethylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide.
What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-N-(2-bicyclo[3.3.1]nonanyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-36-[[2-(octylamino)ethylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide?
The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-N-(2-bicyclo[3.3.1]nonanyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-36-[[2-(octylamino)ethylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide is CCCCCCCCNCCNCc1c(O)cc2c(c1O)-c1cc(ccc1O)[C@H]1NC(=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](O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)NC1CCC2CCCC1C2.
What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-N-(2-bicyclo[3.3.1]nonanyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-36-[[2-(octylamino)ethylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide?
The InChIKey is FNZZLEKUTSZCKP-UQBMRZEDSA-N. The full InChI is InChI=1S/C80H104ClN11O21/c1-6-7-8-9-10-11-23-84-24-25-85-35-47-53(95)33-46-60(68(47)99)45-29-41(16-20-52(45)94)61-75(105)92-65(79(109)90-63(46)77(107)86-49-19-15-39-13-12-14-40(49)28-39)67(98)43-18-22-55(48(81)30-43)111-57-32-44-31-56(72(57)113-80-71(102)70(101)69(100)58(36-93)112-80)110-54-21-17-42(27-38(54)4)66(97)64(91-73(103)50(83-5)26-37(2)3)78(108)87-51(34-59(82)96)74(104)88-62(44)76(106)89-61/h16-18,20-22,27,29-33,37,39-40,49-51,58,61-67,69-71,80,83-85,93-95,97-102H,6-15,19,23-26,28,34-36H2,1-5H3,(H2,82,96)(H,86,107)(H,87,108)(H,88,104)(H,89,106)(H,90,109)(H,91,103)(H,92,105)/t39?,40?,49?,50-,51+,58-,61-,62-,63+,64-,65+,66-,67-,69-,70+,71-,80+/m1/s1.
What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-N-(2-bicyclo[3.3.1]nonanyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-36-[[2-(octylamino)ethylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide?
(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-N-(2-bicyclo[3.3.1]nonanyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-36-[[2-(octylamino)ethylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide has a molecular weight of 1591.22 g/mol, XLogP of 3.56, 24 rotatable bonds, 20 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)-N-(2-bicyclo[3.3.1]nonanyl)-5-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-36-[[2-(octylamino)ethylamino]methyl]-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),30,32,34,36,38,46,49-pentadecaene-40-carboxamide is sourced from PubChem (CID 88991523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).