(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione

C108H168N8O16S4 — CID 159774858

About (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione (PubChem CID 159774858) has the molecular formula C108H168N8O16S4 and a molecular weight of 1962.84 g/mol. Its IUPAC name is (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione
• PubChem CID: 159774858
• Molecular Formula: C108H168N8O16S4
• Molecular Weight: 1962.84 g/mol
• Exact Mass: 1961.15
• IUPAC Name: (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione
• SMILES: C/C1=C/CCC[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N[C@H](/C(C)=C/c2csc(C)n2)C1.C/C1=C/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N[C@H](/C(C)=C/c2csc(C)n2)C1.C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CCC1.C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
• InChI: InChI=1S/4C27H42N2O4S/c2*1-16-9-8-10-17(2)25(32)19(4)26(33)27(6,7)23(30)14-24(31)29-22(12-11-16)18(3)13-21-15-34-20(5)28-21;2*1-16-10-8-9-11-17(2)25(32)19(4)26(33)27(6,7)23(30)14-24(31)29-22(12-16)18(3)13-21-15-34-20(5)28-21/h2*11,13,15,17,19,22-23,25,30,32H,8-10,12,14H2,1-7H3,(H,29,31);2*10,13,15,17,19,22-23,25,30,32H,8-9,11-12,14H2,1-7H3,(H,29,31)/b2*16-11-,18-13+;2*16-10-,18-13+/t17-,19+,22-,23-,25-;17-,19-,22-,23-,25+;17-,19+,22-,23-,25-;17-,19-,22-,23-,25+/m0000/s1
• InChIKey: NGPIDGAEESRYSJ-ZJUFTRTBSA-N
• XLogP: 19.36
• TPSA: 398.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1962.84
LogP ≤ 5	19.36
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione (CID 159774858) is (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione is C/C1=C/CCC[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N[C@H](/C(C)=C/c2csc(C)n2)C1.C/C1=C/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N[C@H](/C(C)=C/c2csc(C)n2)C1.C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CCC1.C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1.

What is the InChIKey of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione?

The InChIKey is NGPIDGAEESRYSJ-ZJUFTRTBSA-N. The full InChI is InChI=1S/4C27H42N2O4S/c2*1-16-9-8-10-17(2)25(32)19(4)26(33)27(6,7)23(30)14-24(31)29-22(12-11-16)18(3)13-21-15-34-20(5)28-21;2*1-16-10-8-9-11-17(2)25(32)19(4)26(33)27(6,7)23(30)14-24(31)29-22(12-16)18(3)13-21-15-34-20(5)28-21/h2*11,13,15,17,19,22-23,25,30,32H,8-10,12,14H2,1-7H3,(H,29,31);2*10,13,15,17,19,22-23,25,30,32H,8-9,11-12,14H2,1-7H3,(H,29,31)/b2*16-11-,18-13+;2*16-10-,18-13+/t17-,19+,22-,23-,25-;17-,19-,22-,23-,25+;17-,19+,22-,23-,25-;17-,19-,22-,23-,25+/m0000/s1.

What are the key properties of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione?

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione has a molecular weight of 1962.84 g/mol, XLogP of 19.36, 8 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 159774858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).