(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[6-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-[4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-pentadecaene-40-carboxylic acid

C83H97Cl3N10O23S2 — CID 89291807

IUPAC(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[6-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-[4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-pentadecaene-40-carboxylic acid
SMILESCCCCCCCCCCNC1(C)CC(OC2C(Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)OC(CSc3nc4cc(Cl)ccc4s3)C(O)C2O)OC(C)C1O
InChIInChI=1S/C83H97Cl3N10O23S2/c1-7-8-9-10-11-12-13-14-23-89-83(5)34-60(114-37(4)73(83)105)118-72-70(104)69(103)57(35-120-82-91-48-30-42(84)18-22-58(48)121-82)117-81(72)119-71-55-28-41-29-56(71)116-54-21-17-40(27-47(54)86)68(102)66-79(111)94-64(80(112)113)45-31-43(97)32-52(99)61(45)44-25-38(15-19-51(44)98)62(76(108)96-66)93-77(109)63(41)92-75(107)50(33-59(87)100)90-78(110)65(95-74(106)49(88-6)24-36(2)3)67(101)39-16-20-53(115-55)46(85)26-39/h15-22,25-32,36-37,49-50,57,60,62-70,72-73,81,88-89,97-99,101-105H,7-14,23-24,33-35H2,1-6H3,(H2,87,100)(H,90,110)(H,92,107)(H,93,109)(H,94,111)(H,95,106)(H,96,108)(H,112,113)/t37?,49-,50-,57?,60?,62+,63+,64+,65+,66-,67+,68+,69?,70?,72?,73?,81?,83?/m0/s1
InChIKeyDTZQXHBYQAFEDK-MLXSKPTFSA-N
MW1773.23 g/mol
LogP7.94
Rot. Bonds25

About (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[6-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-[4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-pentadecaene-40-carboxylic acid

(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[6-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-[4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-pentadecaene-40-carboxylic acid (PubChem CID 89291807) has the molecular formula C83H97Cl3N10O23S2 and a molecular weight of 1773.23 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[6-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-[4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-pentadecaene-40-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[6-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-[4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-pentadecaene-40-carboxylic acid
PubChem CID89291807
Molecular FormulaC83H97Cl3N10O23S2
Molecular Weight1773.23 g/mol
Exact Mass1770.52
IUPAC Name(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[6-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-[4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-pentadecaene-40-carboxylic acid
SMILESCCCCCCCCCCNC1(C)CC(OC2C(Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)OC(CSc3nc4cc(Cl)ccc4s3)C(O)C2O)OC(C)C1O
InChIInChI=1S/C83H97Cl3N10O23S2/c1-7-8-9-10-11-12-13-14-23-89-83(5)34-60(114-37(4)73(83)105)118-72-70(104)69(103)57(35-120-82-91-48-30-42(84)18-22-58(48)121-82)117-81(72)119-71-55-28-41-29-56(71)116-54-21-17-40(27-47(54)86)68(102)66-79(111)94-64(80(112)113)45-31-43(97)32-52(99)61(45)44-25-38(15-19-51(44)98)62(76(108)96-66)93-77(109)63(41)92-75(107)50(33-59(87)100)90-78(110)65(95-74(106)49(88-6)24-36(2)3)67(101)39-16-20-53(115-55)46(85)26-39/h15-22,25-32,36-37,49-50,57,60,62-70,72-73,81,88-89,97-99,101-105H,7-14,23-24,33-35H2,1-6H3,(H2,87,100)(H,90,110)(H,92,107)(H,93,109)(H,94,111)(H,95,106)(H,96,108)(H,112,113)/t37?,49-,50-,57?,60?,62+,63+,64+,65+,66-,67+,68+,69?,70?,72?,73?,81?,83?/m0/s1
InChIKeyDTZQXHBYQAFEDK-MLXSKPTFSA-N
XLogP7.94
TPSA509.16 Ų
H-Bond Donors18
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001773.23
LogP ≤ 57.94
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[6-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-[4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-pentadecaene-40-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[6-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-[4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-pentadecaene-40-carboxylic acid?
The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[6-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-[4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-pentadecaene-40-carboxylic acid (CID 89291807) is (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[6-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-[4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-pentadecaene-40-carboxylic acid.
What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[6-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-[4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-pentadecaene-40-carboxylic acid?
The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[6-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-[4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-pentadecaene-40-carboxylic acid is CCCCCCCCCCNC1(C)CC(OC2C(Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)OC(CSc3nc4cc(Cl)ccc4s3)C(O)C2O)OC(C)C1O.
What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[6-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-[4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-pentadecaene-40-carboxylic acid?
The InChIKey is DTZQXHBYQAFEDK-MLXSKPTFSA-N. The full InChI is InChI=1S/C83H97Cl3N10O23S2/c1-7-8-9-10-11-12-13-14-23-89-83(5)34-60(114-37(4)73(83)105)118-72-70(104)69(103)57(35-120-82-91-48-30-42(84)18-22-58(48)121-82)117-81(72)119-71-55-28-41-29-56(71)116-54-21-17-40(27-47(54)86)68(102)66-79(111)94-64(80(112)113)45-31-43(97)32-52(99)61(45)44-25-38(15-19-51(44)98)62(76(108)96-66)93-77(109)63(41)92-75(107)50(33-59(87)100)90-78(110)65(95-74(106)49(88-6)24-36(2)3)67(101)39-16-20-53(115-55)46(85)26-39/h15-22,25-32,36-37,49-50,57,60,62-70,72-73,81,88-89,97-99,101-105H,7-14,23-24,33-35H2,1-6H3,(H2,87,100)(H,90,110)(H,92,107)(H,93,109)(H,94,111)(H,95,106)(H,96,108)(H,112,113)/t37?,49-,50-,57?,60?,62+,63+,64+,65+,66-,67+,68+,69?,70?,72?,73?,81?,83?/m0/s1.
What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[6-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-[4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-pentadecaene-40-carboxylic acid?
(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[6-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-[4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-pentadecaene-40-carboxylic acid has a molecular weight of 1773.23 g/mol, XLogP of 7.94, 25 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[6-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-[4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 89291807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).