(2R,3R)-N-[(7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-32-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-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

C51H71N7O16 — CID 126722948

About (2R,3R)-N-[(7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-32-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-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,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-32-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-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 126722948) has the molecular formula C51H71N7O16 and a molecular weight of 1038.16 g/mol. Its IUPAC name is (2R,3R)-N-[(7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-32-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-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,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-32-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-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: 126722948
• Molecular Formula: C51H71N7O16
• Molecular Weight: 1038.16 g/mol
• Exact Mass: 1037.50
• IUPAC Name: (2R,3R)-N-[(7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-32-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-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: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC(=O)[C@@H]2COC(=O)CNC(=O)/C=C\[C@](O)(CO)[C@@H](C)Oc3ccc(cc3)C(NC1=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O)C(=O)N2
• InChI: InChI=1S/C51H71N7O16/c1-10-27(4)39-46(66)57-42-33-16-18-34(19-17-33)74-31(8)51(71,25-59)21-20-37(61)52-23-38(62)72-24-35(50(70)73-30(7)41(48(68)54-39)56-44(64)28(5)43(63)26(2)3)53-47(67)40(29(6)60)55-45(65)36(58(9)49(42)69)22-32-14-12-11-13-15-32/h11-21,26-31,35-36,39-43,59-60,63,71H,10,22-25H2,1-9H3,(H,52,61)(H,53,67)(H,54,68)(H,55,65)(H,56,64)(H,57,66)/b21-20-/t27-,28+,29+,30+,31+,35-,36-,39+,40+,41-,42?,43+,51-/m0/s1
• InChIKey: QDRISVFLDJIQNB-NOZGUGLXSA-N
• XLogP: -1.40
• TPSA: 337.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.16
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-32-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-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,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-32-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-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 126722948) is (2R,3R)-N-[(7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-32-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-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,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-32-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-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,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-32-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-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 CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC(=O)[C@@H]2COC(=O)CNC(=O)/C=C\[C@](O)(CO)[C@@H](C)Oc3ccc(cc3)C(NC1=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O)C(=O)N2.

What is the InChIKey of (2R,3R)-N-[(7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-32-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-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 QDRISVFLDJIQNB-NOZGUGLXSA-N. The full InChI is InChI=1S/C51H71N7O16/c1-10-27(4)39-46(66)57-42-33-16-18-34(19-17-33)74-31(8)51(71,25-59)21-20-37(61)52-23-38(62)72-24-35(50(70)73-30(7)41(48(68)54-39)56-44(64)28(5)43(63)26(2)3)53-47(67)40(29(6)60)55-45(65)36(58(9)49(42)69)22-32-14-12-11-13-15-32/h11-21,26-31,35-36,39-43,59-60,63,71H,10,22-25H2,1-9H3,(H,52,61)(H,53,67)(H,54,68)(H,55,65)(H,56,64)(H,57,66)/b21-20-/t27-,28+,29+,30+,31+,35-,36-,39+,40+,41-,42?,43+,51-/m0/s1.

What are the key properties of (2R,3R)-N-[(7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-32-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-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,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-32-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-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 1038.16 g/mol, XLogP of -1.40, 10 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-32-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-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 126722948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).