(4S,7R,8S,9S,16S)-16-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione

C28H39N3O4S — CID 91380662

About (4S,7R,8S,9S,16S)-16-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione

(4S,7R,8S,9S,16S)-16-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione (PubChem CID 91380662) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is (4S,7R,8S,9S,16S)-16-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,16S)-16-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
• PubChem CID: 91380662
• Molecular Formula: C28H39N3O4S
• Molecular Weight: 513.70 g/mol
• Exact Mass: 513.27
• IUPAC Name: (4S,7R,8S,9S,16S)-16-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
• SMILES: CC1=CC[C@@H](c2ccc3sc(CN)nc3c2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC=C1
• InChI: InChI=1S/C28H39N3O4S/c1-16-7-6-8-17(2)26(34)18(3)27(35)28(4,5)23(32)14-24(33)30-20(11-9-16)19-10-12-22-21(13-19)31-25(15-29)36-22/h6-7,9-10,12-13,17-18,20,23,26,32,34H,8,11,14-15,29H2,1-5H3,(H,30,33)/t17-,18+,20-,23-,26-/m0/s1
• InChIKey: BKQUGERZTXYFGH-BEJRHOIGSA-N
• XLogP: 4.19
• TPSA: 125.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.70
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,16S)-16-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,16S)-16-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione (CID 91380662) is (4S,7R,8S,9S,16S)-16-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9S,16S)-16-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?

The canonical SMILES for (4S,7R,8S,9S,16S)-16-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione is CC1=CC[C@@H](c2ccc3sc(CN)nc3c2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC=C1.

What is the InChIKey of (4S,7R,8S,9S,16S)-16-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?

The InChIKey is BKQUGERZTXYFGH-BEJRHOIGSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-16-7-6-8-17(2)26(34)18(3)27(35)28(4,5)23(32)14-24(33)30-20(11-9-16)19-10-12-22-21(13-19)31-25(15-29)36-22/h6-7,9-10,12-13,17-18,20,23,26,32,34H,8,11,14-15,29H2,1-5H3,(H,30,33)/t17-,18+,20-,23-,26-/m0/s1.

What are the key properties of (4S,7R,8S,9S,16S)-16-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?

(4S,7R,8S,9S,16S)-16-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione has a molecular weight of 513.70 g/mol, XLogP of 4.19, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,16S)-16-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione is sourced from PubChem (CID 91380662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).