(2R,3R)-N-[(7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(heptylsulfanylmethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide

C58H85N7O15S — CID 90206864

About (2R,3R)-N-[(7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(heptylsulfanylmethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide

(2R,3R)-N-[(7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(heptylsulfanylmethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide (PubChem CID 90206864) has the molecular formula C58H85N7O15S and a molecular weight of 1152.42 g/mol. Its IUPAC name is (2R,3R)-N-[(7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(heptylsulfanylmethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[(7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(heptylsulfanylmethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide
• PubChem CID: 90206864
• Molecular Formula: C58H85N7O15S
• Molecular Weight: 1152.42 g/mol
• Exact Mass: 1151.58
• IUPAC Name: (2R,3R)-N-[(7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(heptylsulfanylmethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide
• SMILES: CCCCCCCSC[C@@]1(O)/C=C\C(=O)NCC(=O)OC[C@@H]2NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)C(NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC2=O)c2ccc(cc2)O[C@@H]1C
• InChI: InChI=1S/C58H85N7O15S/c1-11-13-14-15-19-28-81-32-58(77)27-26-44(67)59-30-45(68)78-31-42-57(76)79-37(8)48(63-51(70)35(6)50(69)33(3)4)55(74)61-46(34(5)12-2)53(72)64-49(40-22-24-41(25-23-40)80-38(58)9)56(75)65(10)43(29-39-20-17-16-18-21-39)52(71)62-47(36(7)66)54(73)60-42/h16-18,20-27,33-38,42-43,46-50,66,69,77H,11-15,19,28-32H2,1-10H3,(H,59,67)(H,60,73)(H,61,74)(H,62,71)(H,63,70)(H,64,72)/b27-26-/t34-,35+,36+,37+,38+,42-,43-,46+,47+,48-,49?,50+,58-/m0/s1
• InChIKey: VQKGIGXNDSYNNS-HHGCCMRJSA-N
• XLogP: 2.31
• TPSA: 317.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.42
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(heptylsulfanylmethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide?

The IUPAC name of (2R,3R)-N-[(7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(heptylsulfanylmethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide (CID 90206864) is (2R,3R)-N-[(7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(heptylsulfanylmethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide.

What is the SMILES notation for (2R,3R)-N-[(7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(heptylsulfanylmethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide?

The canonical SMILES for (2R,3R)-N-[(7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(heptylsulfanylmethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide is CCCCCCCSC[C@@]1(O)/C=C\C(=O)NCC(=O)OC[C@@H]2NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)C(NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC2=O)c2ccc(cc2)O[C@@H]1C.

What is the InChIKey of (2R,3R)-N-[(7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(heptylsulfanylmethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide?

The InChIKey is VQKGIGXNDSYNNS-HHGCCMRJSA-N. The full InChI is InChI=1S/C58H85N7O15S/c1-11-13-14-15-19-28-81-32-58(77)27-26-44(67)59-30-45(68)78-31-42-57(76)79-37(8)48(63-51(70)35(6)50(69)33(3)4)55(74)61-46(34(5)12-2)53(72)64-49(40-22-24-41(25-23-40)80-38(58)9)56(75)65(10)43(29-39-20-17-16-18-21-39)52(71)62-47(36(7)66)54(73)60-42/h16-18,20-27,33-38,42-43,46-50,66,69,77H,11-15,19,28-32H2,1-10H3,(H,59,67)(H,60,73)(H,61,74)(H,62,71)(H,63,70)(H,64,72)/b27-26-/t34-,35+,36+,37+,38+,42-,43-,46+,47+,48-,49?,50+,58-/m0/s1.

What are the key properties of (2R,3R)-N-[(7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(heptylsulfanylmethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide?

(2R,3R)-N-[(7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(heptylsulfanylmethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide has a molecular weight of 1152.42 g/mol, XLogP of 2.31, 17 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(heptylsulfanylmethyl)-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide is sourced from PubChem (CID 90206864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).