(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane

C86H99Cl3N10O29 — CID 160903256

About (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane

(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane (PubChem CID 160903256) has the molecular formula C86H99Cl3N10O29 and a molecular weight of 1843.14 g/mol. Its IUPAC name is (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane.

Molecular Properties

• Compound Name: (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane
• PubChem CID: 160903256
• Molecular Formula: C86H99Cl3N10O29
• Molecular Weight: 1843.14 g/mol
• Exact Mass: 1840.56
• IUPAC Name: (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane
• SMILES: C.CN[C@H](CC(C)C)C(=O)NC1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](OC3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CNCc4cccc(Oc5ccc(Cl)cc5)c4)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C85H95Cl3N10O29.CH4/c1-33(2)19-48(91-5)76(111)97-64-66(104)37-10-17-52(46(87)22-37)121-54-24-39-25-55(73(54)126-84-71(109)69(107)74(57(32-99)124-84)127-83-70(108)68(106)67(105)56(123-83)31-92-30-35-7-6-8-43(20-35)120-42-14-12-40(86)13-15-42)122-53-18-11-38(23-47(53)88)72(125-59-29-85(4,90)75(110)34(3)119-59)65-81(116)96-63(82(117)118)45-26-41(100)27-51(102)60(45)44-21-36(9-16-50(44)101)61(78(113)98-65)95-79(114)62(39)94-77(112)49(28-58(89)103)93-80(64)115;/h6-18,20-27,33-34,48-49,56-57,59,61-72,74-75,83-84,91-92,99-102,104-110H,19,28-32,90H2,1-5H3,(H2,89,103)(H,93,115)(H,94,112)(H,95,114)(H,96,116)(H,97,111)(H,98,113)(H,117,118);1H4/t34-,48+,49-,56+,57+,59?,61+,62+,63+,64?,65-,66+,67-,68-,69+,70+,71+,72+,74+,75-,83-,84-,85-;/m0./s1
• InChIKey: SPUFSGRXQILFRI-DGOJYTDTSA-N
• XLogP: 2.81
• TPSA: 610.67 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1843.14
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane?

The IUPAC name of (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane (CID 160903256) is (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane.

What is the SMILES notation for (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane?

The canonical SMILES for (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane is C.CN[C@H](CC(C)C)C(=O)NC1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](OC3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CNCc4cccc(Oc5ccc(Cl)cc5)c4)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane?

The InChIKey is SPUFSGRXQILFRI-DGOJYTDTSA-N. The full InChI is InChI=1S/C85H95Cl3N10O29.CH4/c1-33(2)19-48(91-5)76(111)97-64-66(104)37-10-17-52(46(87)22-37)121-54-24-39-25-55(73(54)126-84-71(109)69(107)74(57(32-99)124-84)127-83-70(108)68(106)67(105)56(123-83)31-92-30-35-7-6-8-43(20-35)120-42-14-12-40(86)13-15-42)122-53-18-11-38(23-47(53)88)72(125-59-29-85(4,90)75(110)34(3)119-59)65-81(116)96-63(82(117)118)45-26-41(100)27-51(102)60(45)44-21-36(9-16-50(44)101)61(78(113)98-65)95-79(114)62(39)94-77(112)49(28-58(89)103)93-80(64)115;/h6-18,20-27,33-34,48-49,56-57,59,61-72,74-75,83-84,91-92,99-102,104-110H,19,28-32,90H2,1-5H3,(H2,89,103)(H,93,115)(H,94,112)(H,95,114)(H,96,116)(H,97,111)(H,98,113)(H,117,118);1H4/t34-,48+,49-,56+,57+,59?,61+,62+,63+,64?,65-,66+,67-,68-,69+,70+,71+,72+,74+,75-,83-,84-,85-;/m0./s1.

What are the key properties of (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane?

(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane has a molecular weight of 1843.14 g/mol, XLogP of 2.81, 21 rotatable bonds, 22 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;methane is sourced from PubChem (CID 160903256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).