[2-(12,19-difluoro-11-hydroxy-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

C26H33F2NO5 — CID 123801733

IUPAC[2-(12,19-difluoro-11-hydroxy-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
SMILESCC(=O)OCC(=O)C12CNCC1CC1(C)C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
InChIInChI=1S/C26H33F2NO5/c1-14(30)34-12-21(33)25-13-29-11-15(25)9-23(3)19-8-18(27)17-7-16(31)5-6-22(17,2)26(19,28)20(32)10-24(23,25)4/h5-7,15,18-20,29,32H,8-13H2,1-4H3
InChIKeySDSWQFGGDTYEGT-UHFFFAOYSA-N
MW477.55 g/mol
LogP2.64
Rot. Bonds3

About [2-(12,19-difluoro-11-hydroxy-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-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 123801733) has the molecular formula C26H33F2NO5 and a molecular weight of 477.55 g/mol. Its IUPAC name is [2-(12,19-difluoro-11-hydroxy-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-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 CID123801733
Molecular FormulaC26H33F2NO5
Molecular Weight477.55 g/mol
Exact Mass477.23
IUPAC Name[2-(12,19-difluoro-11-hydroxy-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
SMILESCC(=O)OCC(=O)C12CNCC1CC1(C)C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
InChIInChI=1S/C26H33F2NO5/c1-14(30)34-12-21(33)25-13-29-11-15(25)9-23(3)19-8-18(27)17-7-16(31)5-6-22(17,2)26(19,28)20(32)10-24(23,25)4/h5-7,15,18-20,29,32H,8-13H2,1-4H3
InChIKeySDSWQFGGDTYEGT-UHFFFAOYSA-N
XLogP2.64
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(12,19-difluoro-11-hydroxy-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 with MolForge

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Related Compounds

[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
[2-[(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-10,13,14-trimethyl-3-oxo-6,7,8,11,12,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 129233278
8-acetyl-6-[(3,5-difluorophenyl)methyl]-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 123337654
[2-[(6R,8S,9R,10S,11S,13S,14S,16R,17S)-16-acetyloxy-6,9-difluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 20841886
8-(2-ethoxyacetyl)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-6-propyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 123269133
[2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-trien-8-yl]-2-oxoethyl] acetate
CID 13022947
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 88914795
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 88914815
6-benzyl-12,19-difluoro-11-hydroxy-N,N,2,9,13-pentamethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide
CID 123359437
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 58392717
[(6S,8S,9R,10S,13S,14S)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 53302059
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-(4-methoxyphenyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 67352786

Frequently Asked Questions

What is the IUPAC name of [2-(12,19-difluoro-11-hydroxy-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-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 123801733) is [2-(12,19-difluoro-11-hydroxy-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-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-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)C12CNCC1CC1(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-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 SDSWQFGGDTYEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2NO5/c1-14(30)34-12-21(33)25-13-29-11-15(25)9-23(3)19-8-18(27)17-7-16(31)5-6-22(17,2)26(19,28)20(32)10-24(23,25)4/h5-7,15,18-20,29,32H,8-13H2,1-4H3.
What are the key properties of [2-(12,19-difluoro-11-hydroxy-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-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 477.55 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(12,19-difluoro-11-hydroxy-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 123801733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).