[2-[12,19-difluoro-11-hydroxy-6-[[4-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]-2,9,13-trimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

C40H45F2NO6S — CID 77445058

About [2-[12,19-difluoro-11-hydroxy-6-[[4-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]-2,9,13-trimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

[2-[12,19-difluoro-11-hydroxy-6-[[4-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]-2,9,13-trimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate (PubChem CID 77445058) has the molecular formula C40H45F2NO6S and a molecular weight of 705.86 g/mol. Its IUPAC name is [2-[12,19-difluoro-11-hydroxy-6-[[4-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]-2,9,13-trimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[12,19-difluoro-11-hydroxy-6-[[4-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]-2,9,13-trimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
• PubChem CID: 77445058
• Molecular Formula: C40H45F2NO6S
• Molecular Weight: 705.86 g/mol
• Exact Mass: 705.29
• IUPAC Name: [2-[12,19-difluoro-11-hydroxy-6-[[4-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]-2,9,13-trimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)C12CN(Cc3ccc(CSc4ccc(O)cc4)cc3)CC1CC1(C)C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
• InChI: InChI=1S/C40H45F2NO6S/c1-24(44)49-21-35(48)39-23-43(19-25-5-7-26(8-6-25)22-50-30-11-9-28(45)10-12-30)20-27(39)17-37(3)33-16-32(41)31-15-29(46)13-14-36(31,2)40(33,42)34(47)18-38(37,39)4/h5-15,27,32-34,45,47H,16-23H2,1-4H3
• InChIKey: ISXYCJKDIYBNFV-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.86
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[12,19-difluoro-11-hydroxy-6-[[4-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]-2,9,13-trimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[12,19-difluoro-11-hydroxy-6-[[4-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]-2,9,13-trimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate (CID 77445058) is [2-[12,19-difluoro-11-hydroxy-6-[[4-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]-2,9,13-trimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[12,19-difluoro-11-hydroxy-6-[[4-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]-2,9,13-trimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[12,19-difluoro-11-hydroxy-6-[[4-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]-2,9,13-trimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)C12CN(Cc3ccc(CSc4ccc(O)cc4)cc3)CC1CC1(C)C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C.

What is the InChIKey of [2-[12,19-difluoro-11-hydroxy-6-[[4-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]-2,9,13-trimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?

The InChIKey is ISXYCJKDIYBNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F2NO6S/c1-24(44)49-21-35(48)39-23-43(19-25-5-7-26(8-6-25)22-50-30-11-9-28(45)10-12-30)20-27(39)17-37(3)33-16-32(41)31-15-29(46)13-14-36(31,2)40(33,42)34(47)18-38(37,39)4/h5-15,27,32-34,45,47H,16-23H2,1-4H3.

What are the key properties of [2-[12,19-difluoro-11-hydroxy-6-[[4-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]-2,9,13-trimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?

[2-[12,19-difluoro-11-hydroxy-6-[[4-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]-2,9,13-trimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate has a molecular weight of 705.86 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[12,19-difluoro-11-hydroxy-6-[[4-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]-2,9,13-trimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 77445058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).