(1R,13R,17R,28R)-24-[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-20-chloro-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

C82H89Cl3N12O23S2 — CID 89208541

About (1R,13R,17R,28R)-24-[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-20-chloro-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)-24-[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-20-chloro-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 89208541) has the molecular formula C82H89Cl3N12O23S2 and a molecular weight of 1781.17 g/mol. Its IUPAC name is (1R,13R,17R,28R)-24-[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-20-chloro-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)-24-[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-20-chloro-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: 89208541
• Molecular Formula: C82H89Cl3N12O23S2
• Molecular Weight: 1781.17 g/mol
• Exact Mass: 1778.47
• IUPAC Name: (1R,13R,17R,28R)-24-[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-20-chloro-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: CNC(CC(C)C)C(=O)NC(C(=O)NC(CC(N)=O)C(N)=O)C(O)c1ccc(Oc2cc3cc(c2OC2OC(CSc4nnc(N)s4)C(O)C(O)C2OC2CC(C)(NCc4ccc(-c5ccc(Cl)cc5)cc4)C(O)C(C)O2)Oc2ccc(cc2Cl)C(O)C2NC(=O)C(NC(=O)C3C)c3ccc(O)c(c3)-c3c(O)cc(O)cc3C(C(=O)O)NC2=O)c(Cl)c1
• InChI: InChI=1S/C82H89Cl3N12O23S2/c1-33(2)21-50(89-6)74(109)94-63(76(111)91-49(72(87)107)29-58(86)101)65(102)40-14-19-53(47(84)23-40)116-55-25-42-26-56(117-54-20-15-41(24-48(54)85)66(103)64-77(112)93-62(78(113)114)46-27-44(98)28-52(100)60(46)45-22-39(13-18-51(45)99)61(75(110)95-64)92-73(108)34(42)3)69(55)120-79-70(68(105)67(104)57(118-79)32-121-81-97-96-80(88)122-81)119-59-30-82(5,71(106)35(4)115-59)90-31-36-7-9-37(10-8-36)38-11-16-43(83)17-12-38/h7-20,22-28,33-35,49-50,57,59,61-68,70-71,79,89-90,98-100,102-106H,21,29-32H2,1-6H3,(H2,86,101)(H2,87,107)(H2,88,96)(H,91,111)(H,92,108)(H,93,112)(H,94,109)(H,95,110)(H,113,114)
• InChIKey: GZIXOCKYTVKCTC-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 562.06 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1781.17
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (1R,13R,17R,28R)-24-[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-20-chloro-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)-24-[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-20-chloro-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 89208541) is (1R,13R,17R,28R)-24-[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-20-chloro-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)-24-[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-20-chloro-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)-24-[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-20-chloro-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 CNC(CC(C)C)C(=O)NC(C(=O)NC(CC(N)=O)C(N)=O)C(O)c1ccc(Oc2cc3cc(c2OC2OC(CSc4nnc(N)s4)C(O)C(O)C2OC2CC(C)(NCc4ccc(-c5ccc(Cl)cc5)cc4)C(O)C(C)O2)Oc2ccc(cc2Cl)C(O)C2NC(=O)C(NC(=O)C3C)c3ccc(O)c(c3)-c3c(O)cc(O)cc3C(C(=O)O)NC2=O)c(Cl)c1.

What is the InChIKey of (1R,13R,17R,28R)-24-[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-20-chloro-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 GZIXOCKYTVKCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H89Cl3N12O23S2/c1-33(2)21-50(89-6)74(109)94-63(76(111)91-49(72(87)107)29-58(86)101)65(102)40-14-19-53(47(84)23-40)116-55-25-42-26-56(117-54-20-15-41(24-48(54)85)66(103)64-77(112)93-62(78(113)114)46-27-44(98)28-52(100)60(46)45-22-39(13-18-51(45)99)61(75(110)95-64)92-73(108)34(42)3)69(55)120-79-70(68(105)67(104)57(118-79)32-121-81-97-96-80(88)122-81)119-59-30-82(5,71(106)35(4)115-59)90-31-36-7-9-37(10-8-36)38-11-16-43(83)17-12-38/h7-20,22-28,33-35,49-50,57,59,61-68,70-71,79,89-90,98-100,102-106H,21,29-32H2,1-6H3,(H2,86,101)(H2,87,107)(H2,88,96)(H,91,111)(H,92,108)(H,93,112)(H,94,109)(H,95,110)(H,113,114).

What are the key properties of (1R,13R,17R,28R)-24-[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-20-chloro-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)-24-[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-20-chloro-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 1781.17 g/mol, XLogP of 5.91, 26 rotatable bonds, 19 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13R,17R,28R)-24-[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-20-chloro-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 89208541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).