methyl 2-[(9S)-7-[4-[2-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C33H36N4O6S — CID 153388406

About methyl 2-[(9S)-7-[4-[2-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

methyl 2-[(9S)-7-[4-[2-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 153388406) has the molecular formula C33H36N4O6S and a molecular weight of 616.74 g/mol. Its IUPAC name is methyl 2-[(9S)-7-[4-[2-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(9S)-7-[4-[2-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• PubChem CID: 153388406
• Molecular Formula: C33H36N4O6S
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.24
• IUPAC Name: methyl 2-[(9S)-7-[4-[2-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• SMILES: COC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(OCC(=O)OC(C)(C)C)cc3OC)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C33H36N4O6S/c1-18-19(2)44-32-29(18)30(34-25(16-27(38)41-8)31-36-35-20(3)37(31)32)22-11-9-21(10-12-22)24-14-13-23(15-26(24)40-7)42-17-28(39)43-33(4,5)6/h9-15,25H,16-17H2,1-8H3/t25-/m0/s1
• InChIKey: XMPUBVDXXMQUGI-VWLOTQADSA-N
• XLogP: 6.11
• TPSA: 114.13 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-[4-[2-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The IUPAC name of methyl 2-[(9S)-7-[4-[2-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 153388406) is methyl 2-[(9S)-7-[4-[2-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

What is the SMILES notation for methyl 2-[(9S)-7-[4-[2-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The canonical SMILES for methyl 2-[(9S)-7-[4-[2-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is COC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(OCC(=O)OC(C)(C)C)cc3OC)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of methyl 2-[(9S)-7-[4-[2-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The InChIKey is XMPUBVDXXMQUGI-VWLOTQADSA-N. The full InChI is InChI=1S/C33H36N4O6S/c1-18-19(2)44-32-29(18)30(34-25(16-27(38)41-8)31-36-35-20(3)37(31)32)22-11-9-21(10-12-22)24-14-13-23(15-26(24)40-7)42-17-28(39)43-33(4,5)6/h9-15,25H,16-17H2,1-8H3/t25-/m0/s1.

What are the key properties of methyl 2-[(9S)-7-[4-[2-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

methyl 2-[(9S)-7-[4-[2-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 616.74 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S)-7-[4-[2-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 153388406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).