(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-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]-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-24,41,43-triazaoctacyclo[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

C86H108Cl2N8O29S — CID 162043341

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-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]-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-24,41,43-triazaoctacyclo[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-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]-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-24,41,43-triazaoctacyclo[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 162043341) has the molecular formula C86H108Cl2N8O29S and a molecular weight of 1820.81 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-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]-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-24,41,43-triazaoctacyclo[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-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]-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-24,41,43-triazaoctacyclo[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: 162043341
• Molecular Formula: C86H108Cl2N8O29S
• Molecular Weight: 1820.81 g/mol
• Exact Mass: 1818.63
• 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-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]-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-24,41,43-triazaoctacyclo[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)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[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](CCCCSCc4ccc(CN(C)C)o4)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C85H104Cl2N8O29S.CH4/c1-35(2)20-50(90-5)80(112)93-66-53(100)24-41(27-61(88)102)78(110)91-64-40-25-58(118-55-17-12-38(68(66)103)22-48(55)86)75(123-84-73(108)71(106)76(60(33-96)121-84)124-83-72(107)70(105)69(104)57(120-83)10-8-9-19-125-34-44-15-14-43(117-44)32-95(6)7)59(26-40)119-56-18-13-39(23-49(56)87)74(122-62-31-85(4,89)77(109)36(3)116-62)67-81(113)92-65(82(114)115)47-28-42(97)29-52(99)63(47)46-21-37(11-16-51(46)98)45(30-54(64)101)79(111)94-67;/h11-18,21-23,25-26,28-29,35-36,41,45,50,57,60,62,64-74,76-77,83-84,90,96-99,103-109H,8-10,19-20,24,27,30-34,89H2,1-7H3,(H2,88,102)(H,91,110)(H,92,113)(H,93,112)(H,94,111)(H,114,115);1H4/t36-,41-,45+,50+,57+,60+,62?,64+,65+,66?,67-,68+,69-,70-,71+,72+,73+,74+,76+,77-,83-,84-,85-;/m0./s1
• InChIKey: YXOKMJSTLZXOSD-GINKDHDDSA-N
• XLogP: 4.31
• TPSA: 581.73 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1820.81
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	32

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,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-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]-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-24,41,43-triazaoctacyclo[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-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]-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-24,41,43-triazaoctacyclo[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 162043341) 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-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]-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-24,41,43-triazaoctacyclo[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-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]-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-24,41,43-triazaoctacyclo[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-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]-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-24,41,43-triazaoctacyclo[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)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[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](CCCCSCc4ccc(CN(C)C)o4)[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-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]-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-24,41,43-triazaoctacyclo[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 YXOKMJSTLZXOSD-GINKDHDDSA-N. The full InChI is InChI=1S/C85H104Cl2N8O29S.CH4/c1-35(2)20-50(90-5)80(112)93-66-53(100)24-41(27-61(88)102)78(110)91-64-40-25-58(118-55-17-12-38(68(66)103)22-48(55)86)75(123-84-73(108)71(106)76(60(33-96)121-84)124-83-72(107)70(105)69(104)57(120-83)10-8-9-19-125-34-44-15-14-43(117-44)32-95(6)7)59(26-40)119-56-18-13-39(23-49(56)87)74(122-62-31-85(4,89)77(109)36(3)116-62)67-81(113)92-65(82(114)115)47-28-42(97)29-52(99)63(47)46-21-37(11-16-51(46)98)45(30-54(64)101)79(111)94-67;/h11-18,21-23,25-26,28-29,35-36,41,45,50,57,60,62,64-74,76-77,83-84,90,96-99,103-109H,8-10,19-20,24,27,30-34,89H2,1-7H3,(H2,88,102)(H,91,110)(H,92,113)(H,93,112)(H,94,111)(H,114,115);1H4/t36-,41-,45+,50+,57+,60+,62?,64+,65+,66?,67-,68+,69-,70-,71+,72+,73+,74+,76+,77-,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-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]-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-24,41,43-triazaoctacyclo[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-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]-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-24,41,43-triazaoctacyclo[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 1820.81 g/mol, XLogP of 4.31, 24 rotatable bonds, 19 hydrogen bond donors, and 32 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-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]-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-24,41,43-triazaoctacyclo[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 162043341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).