[(4S,7R,8S,9S)-4-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-11,13-dien-8-yl] 2,2,2-trichloroethyl carbonate

C30H41Cl3N2O6S — CID 91276723

About [(4S,7R,8S,9S)-4-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-11,13-dien-8-yl] 2,2,2-trichloroethyl carbonate

[(4S,7R,8S,9S)-4-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-11,13-dien-8-yl] 2,2,2-trichloroethyl carbonate (PubChem CID 91276723) has the molecular formula C30H41Cl3N2O6S and a molecular weight of 664.09 g/mol. Its IUPAC name is [(4S,7R,8S,9S)-4-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-11,13-dien-8-yl] 2,2,2-trichloroethyl carbonate.

Molecular Properties

• Compound Name: [(4S,7R,8S,9S)-4-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-11,13-dien-8-yl] 2,2,2-trichloroethyl carbonate
• PubChem CID: 91276723
• Molecular Formula: C30H41Cl3N2O6S
• Molecular Weight: 664.09 g/mol
• Exact Mass: 662.18
• IUPAC Name: [(4S,7R,8S,9S)-4-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-11,13-dien-8-yl] 2,2,2-trichloroethyl carbonate
• SMILES: CC1=CCC(C(C)=Cc2csc(C)n2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)CC=C1
• InChI: InChI=1S/C30H41Cl3N2O6S/c1-17-9-8-10-18(2)26(41-28(39)40-16-30(31,32)33)20(4)27(38)29(6,7)24(36)14-25(37)35-23(12-11-17)19(3)13-22-15-42-21(5)34-22/h8-9,11,13,15,18,20,23-24,26,36H,10,12,14,16H2,1-7H3,(H,35,37)/t18-,20+,23?,24-,26-/m0/s1
• InChIKey: ZULBYYGPGHRTBT-POXXOAJUSA-N
• XLogP: 7.15
• TPSA: 114.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.09
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,7R,8S,9S)-4-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-11,13-dien-8-yl] 2,2,2-trichloroethyl carbonate?

The IUPAC name of [(4S,7R,8S,9S)-4-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-11,13-dien-8-yl] 2,2,2-trichloroethyl carbonate (CID 91276723) is [(4S,7R,8S,9S)-4-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-11,13-dien-8-yl] 2,2,2-trichloroethyl carbonate.

What is the SMILES notation for [(4S,7R,8S,9S)-4-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-11,13-dien-8-yl] 2,2,2-trichloroethyl carbonate?

The canonical SMILES for [(4S,7R,8S,9S)-4-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-11,13-dien-8-yl] 2,2,2-trichloroethyl carbonate is CC1=CCC(C(C)=Cc2csc(C)n2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)CC=C1.

What is the InChIKey of [(4S,7R,8S,9S)-4-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-11,13-dien-8-yl] 2,2,2-trichloroethyl carbonate?

The InChIKey is ZULBYYGPGHRTBT-POXXOAJUSA-N. The full InChI is InChI=1S/C30H41Cl3N2O6S/c1-17-9-8-10-18(2)26(41-28(39)40-16-30(31,32)33)20(4)27(38)29(6,7)24(36)14-25(37)35-23(12-11-17)19(3)13-22-15-42-21(5)34-22/h8-9,11,13,15,18,20,23-24,26,36H,10,12,14,16H2,1-7H3,(H,35,37)/t18-,20+,23?,24-,26-/m0/s1.

What are the key properties of [(4S,7R,8S,9S)-4-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-11,13-dien-8-yl] 2,2,2-trichloroethyl carbonate?

[(4S,7R,8S,9S)-4-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-11,13-dien-8-yl] 2,2,2-trichloroethyl carbonate has a molecular weight of 664.09 g/mol, XLogP of 7.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,7R,8S,9S)-4-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-11,13-dien-8-yl] 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 91276723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).