(1S,2R,13S,14S,17R,18S,20S)-7-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid

C35H43N3O8S — CID 59526564

About (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid

(1S,2R,13S,14S,17R,18S,20S)-7-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid (PubChem CID 59526564) has the molecular formula C35H43N3O8S and a molecular weight of 665.81 g/mol. Its IUPAC name is (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
• PubChem CID: 59526564
• Molecular Formula: C35H43N3O8S
• Molecular Weight: 665.81 g/mol
• Exact Mass: 665.28
• IUPAC Name: (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
• SMILES: CCC(=O)O[C@]1(C(=O)O)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccc(C(=O)NC6CCS(=O)(=O)C6)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C35H43N3O8S/c1-4-29(40)46-35(32(42)43)12-10-26-25-9-8-22-15-27-21(16-33(22,2)30(25)28(39)17-34(26,35)3)18-36-38(27)24-7-5-6-20(14-24)31(41)37-23-11-13-47(44,45)19-23/h5-7,14-15,18,23,25-26,28,30,39H,4,8-13,16-17,19H2,1-3H3,(H,37,41)(H,42,43)/t23?,25-,26-,28-,30+,33-,34-,35-/m0/s1
• InChIKey: XBQBJRKWMKNKJS-XSURTCPKSA-N
• XLogP: 3.72
• TPSA: 164.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.81
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid?

The IUPAC name of (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid (CID 59526564) is (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid.

What is the SMILES notation for (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid?

The canonical SMILES for (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid is CCC(=O)O[C@]1(C(=O)O)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccc(C(=O)NC6CCS(=O)(=O)C6)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

What is the InChIKey of (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid?

The InChIKey is XBQBJRKWMKNKJS-XSURTCPKSA-N. The full InChI is InChI=1S/C35H43N3O8S/c1-4-29(40)46-35(32(42)43)12-10-26-25-9-8-22-15-27-21(16-33(22,2)30(25)28(39)17-34(26,35)3)18-36-38(27)24-7-5-6-20(14-24)31(41)37-23-11-13-47(44,45)19-23/h5-7,14-15,18,23,25-26,28,30,39H,4,8-13,16-17,19H2,1-3H3,(H,37,41)(H,42,43)/t23?,25-,26-,28-,30+,33-,34-,35-/m0/s1.

What are the key properties of (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid?

(1S,2R,13S,14S,17R,18S,20S)-7-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid has a molecular weight of 665.81 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid is sourced from PubChem (CID 59526564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).