(1R,13R,17R,28R)-20-chloro-24-[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-25-[2-chloro-4-[(1R,2R)-3-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]phenoxy]-5,8,10,17-tetrahydroxy-28-methyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaene-13-carboxylic acid

C84H101Cl3N10O23S2 — CID 89208538

About (1R,13R,17R,28R)-20-chloro-24-[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-25-[2-chloro-4-[(1R,2R)-3-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]phenoxy]-5,8,10,17-tetrahydroxy-28-methyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaene-13-carboxylic acid

(1R,13R,17R,28R)-20-chloro-24-[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-25-[2-chloro-4-[(1R,2R)-3-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]phenoxy]-5,8,10,17-tetrahydroxy-28-methyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaene-13-carboxylic acid (PubChem CID 89208538) has the molecular formula C84H101Cl3N10O23S2 and a molecular weight of 1789.27 g/mol. Its IUPAC name is (1R,13R,17R,28R)-20-chloro-24-[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-25-[2-chloro-4-[(1R,2R)-3-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]phenoxy]-5,8,10,17-tetrahydroxy-28-methyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaene-13-carboxylic acid.

Molecular Properties

• Compound Name: (1R,13R,17R,28R)-20-chloro-24-[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-25-[2-chloro-4-[(1R,2R)-3-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]phenoxy]-5,8,10,17-tetrahydroxy-28-methyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaene-13-carboxylic acid
• PubChem CID: 89208538
• Molecular Formula: C84H101Cl3N10O23S2
• Molecular Weight: 1789.27 g/mol
• Exact Mass: 1786.55
• IUPAC Name: (1R,13R,17R,28R)-20-chloro-24-[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-25-[2-chloro-4-[(1R,2R)-3-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]phenoxy]-5,8,10,17-tetrahydroxy-28-methyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaene-13-carboxylic acid
• SMILES: CCCCCCCCCCNC1(C)CC(OC2C(Oc3c(Oc4ccc(C(O)C(NC(=O)C(CC(C)C)NC)C(=O)NC(CC(N)=O)C(N)=O)cc4Cl)cc4cc3Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4C)c4ccc(O)c(c4)-c4c(O)cc(O)cc4C(C(=O)O)NC3=O)OC(CSc3nc4cc(Cl)ccc4s3)C(O)C2O)OC(C)C1O
• InChI: InChI=1S/C84H101Cl3N10O23S2/c1-8-9-10-11-12-13-14-15-24-91-84(6)35-62(115-39(5)74(84)106)119-73-71(105)70(104)59(36-121-83-93-50-31-44(85)19-23-60(50)122-83)118-82(73)120-72-57(116-55-21-17-41(27-48(55)86)68(102)66(96-77(109)52(90-7)25-37(2)3)79(111)92-51(75(89)107)34-61(88)101)29-43-30-58(72)117-56-22-18-42(28-49(56)87)69(103)67-80(112)95-65(81(113)114)47-32-45(98)33-54(100)63(47)46-26-40(16-20-53(46)99)64(78(110)97-67)94-76(108)38(43)4/h16-23,26-33,37-39,51-52,59,62,64-71,73-74,82,90-91,98-100,102-106H,8-15,24-25,34-36H2,1-7H3,(H2,88,101)(H2,89,107)(H,92,111)(H,94,108)(H,95,112)(H,96,109)(H,97,110)(H,113,114)
• InChIKey: YBLIFKHUZXTNOQ-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 523.15 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1789.27
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,13R,17R,28R)-20-chloro-24-[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-25-[2-chloro-4-[(1R,2R)-3-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]phenoxy]-5,8,10,17-tetrahydroxy-28-methyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaene-13-carboxylic acid?

The IUPAC name of (1R,13R,17R,28R)-20-chloro-24-[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-25-[2-chloro-4-[(1R,2R)-3-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]phenoxy]-5,8,10,17-tetrahydroxy-28-methyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaene-13-carboxylic acid (CID 89208538) is (1R,13R,17R,28R)-20-chloro-24-[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-25-[2-chloro-4-[(1R,2R)-3-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]phenoxy]-5,8,10,17-tetrahydroxy-28-methyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaene-13-carboxylic acid.

What is the SMILES notation for (1R,13R,17R,28R)-20-chloro-24-[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-25-[2-chloro-4-[(1R,2R)-3-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]phenoxy]-5,8,10,17-tetrahydroxy-28-methyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaene-13-carboxylic acid?

The canonical SMILES for (1R,13R,17R,28R)-20-chloro-24-[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-25-[2-chloro-4-[(1R,2R)-3-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]phenoxy]-5,8,10,17-tetrahydroxy-28-methyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaene-13-carboxylic acid is CCCCCCCCCCNC1(C)CC(OC2C(Oc3c(Oc4ccc(C(O)C(NC(=O)C(CC(C)C)NC)C(=O)NC(CC(N)=O)C(N)=O)cc4Cl)cc4cc3Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4C)c4ccc(O)c(c4)-c4c(O)cc(O)cc4C(C(=O)O)NC3=O)OC(CSc3nc4cc(Cl)ccc4s3)C(O)C2O)OC(C)C1O.

What is the InChIKey of (1R,13R,17R,28R)-20-chloro-24-[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-25-[2-chloro-4-[(1R,2R)-3-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]phenoxy]-5,8,10,17-tetrahydroxy-28-methyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaene-13-carboxylic acid?

The InChIKey is YBLIFKHUZXTNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H101Cl3N10O23S2/c1-8-9-10-11-12-13-14-15-24-91-84(6)35-62(115-39(5)74(84)106)119-73-71(105)70(104)59(36-121-83-93-50-31-44(85)19-23-60(50)122-83)118-82(73)120-72-57(116-55-21-17-41(27-48(55)86)68(102)66(96-77(109)52(90-7)25-37(2)3)79(111)92-51(75(89)107)34-61(88)101)29-43-30-58(72)117-56-22-18-42(28-49(56)87)69(103)67-80(112)95-65(81(113)114)47-32-45(98)33-54(100)63(47)46-26-40(16-20-53(46)99)64(78(110)97-67)94-76(108)38(43)4/h16-23,26-33,37-39,51-52,59,62,64-71,73-74,82,90-91,98-100,102-106H,8-15,24-25,34-36H2,1-7H3,(H2,88,101)(H2,89,107)(H,92,111)(H,94,108)(H,95,112)(H,96,109)(H,97,110)(H,113,114).

What are the key properties of (1R,13R,17R,28R)-20-chloro-24-[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-25-[2-chloro-4-[(1R,2R)-3-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]phenoxy]-5,8,10,17-tetrahydroxy-28-methyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaene-13-carboxylic acid?

(1R,13R,17R,28R)-20-chloro-24-[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-25-[2-chloro-4-[(1R,2R)-3-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]phenoxy]-5,8,10,17-tetrahydroxy-28-methyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaene-13-carboxylic acid has a molecular weight of 1789.27 g/mol, XLogP of 8.36, 32 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13R,17R,28R)-20-chloro-24-[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-25-[2-chloro-4-[(1R,2R)-3-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]phenoxy]-5,8,10,17-tetrahydroxy-28-methyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaene-13-carboxylic acid is sourced from PubChem (CID 89208538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).