(2R,3R)-N-[(1S,7R,8R,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylsulfanylmethyl)-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

C55H79N7O15S — CID 123968725

About (2R,3R)-N-[(1S,7R,8R,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylsulfanylmethyl)-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-[(1S,7R,8R,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylsulfanylmethyl)-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 123968725) has the molecular formula C55H79N7O15S and a molecular weight of 1110.34 g/mol. Its IUPAC name is (2R,3R)-N-[(1S,7R,8R,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylsulfanylmethyl)-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-[(1S,7R,8R,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylsulfanylmethyl)-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: 123968725
• Molecular Formula: C55H79N7O15S
• Molecular Weight: 1110.34 g/mol
• Exact Mass: 1109.54
• IUPAC Name: (2R,3R)-N-[(1S,7R,8R,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylsulfanylmethyl)-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: CCCCSC[C@@]1(O)C=CC(=O)NCC(=O)OC[C@@H]2NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@@H](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/C55H79N7O15S/c1-11-13-25-78-29-55(74)24-23-41(64)56-27-42(65)75-28-39-54(73)76-34(8)45(60-48(67)32(6)47(66)30(3)4)52(71)58-43(31(5)12-2)50(69)61-46(37-19-21-38(22-20-37)77-35(55)9)53(72)62(10)40(26-36-17-15-14-16-18-36)49(68)59-44(33(7)63)51(70)57-39/h14-24,30-35,39-40,43-47,63,66,74H,11-13,25-29H2,1-10H3,(H,56,64)(H,57,70)(H,58,71)(H,59,68)(H,60,67)(H,61,69)/t31-,32+,33+,34+,35+,39-,40-,43+,44+,45-,46-,47+,55-/m0/s1
• InChIKey: BHJNTNLGKHXSBI-DNWAEDRGSA-N
• XLogP: 1.14
• TPSA: 317.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.34
LogP ≤ 5	1.14
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-[(1S,7R,8R,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylsulfanylmethyl)-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-[(1S,7R,8R,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylsulfanylmethyl)-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 123968725) is (2R,3R)-N-[(1S,7R,8R,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylsulfanylmethyl)-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-[(1S,7R,8R,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylsulfanylmethyl)-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-[(1S,7R,8R,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylsulfanylmethyl)-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 CCCCSC[C@@]1(O)C=CC(=O)NCC(=O)OC[C@@H]2NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@@H](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-[(1S,7R,8R,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylsulfanylmethyl)-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 BHJNTNLGKHXSBI-DNWAEDRGSA-N. The full InChI is InChI=1S/C55H79N7O15S/c1-11-13-25-78-29-55(74)24-23-41(64)56-27-42(65)75-28-39-54(73)76-34(8)45(60-48(67)32(6)47(66)30(3)4)52(71)58-43(31(5)12-2)50(69)61-46(37-19-21-38(22-20-37)77-35(55)9)53(72)62(10)40(26-36-17-15-14-16-18-36)49(68)59-44(33(7)63)51(70)57-39/h14-24,30-35,39-40,43-47,63,66,74H,11-13,25-29H2,1-10H3,(H,56,64)(H,57,70)(H,58,71)(H,59,68)(H,60,67)(H,61,69)/t31-,32+,33+,34+,35+,39-,40-,43+,44+,45-,46-,47+,55-/m0/s1.

What are the key properties of (2R,3R)-N-[(1S,7R,8R,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylsulfanylmethyl)-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-[(1S,7R,8R,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylsulfanylmethyl)-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 1110.34 g/mol, XLogP of 1.14, 14 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(1S,7R,8R,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-(butylsulfanylmethyl)-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 123968725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).