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

C28H39F2NO5 — CID 123269133

IUPAC8-(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
SMILESCCCN1CC2CC3(C)C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)COCC)O1
InChIInChI=1S/C28H39F2NO5/c1-6-10-31-15-17-13-25(4)21-12-20(29)19-11-18(32)8-9-24(19,3)27(21,30)22(33)14-26(25,5)28(17,36-31)23(34)16-35-7-2/h8-9,11,17,20-22,33H,6-7,10,12-16H2,1-5H3
InChIKeyMTOUVPWBALVEOP-UHFFFAOYSA-N
MW507.62 g/mol
LogP3.92
Rot. Bonds6

About 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

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 (PubChem CID 123269133) has the molecular formula C28H39F2NO5 and a molecular weight of 507.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID123269133
Molecular FormulaC28H39F2NO5
Molecular Weight507.62 g/mol
Exact Mass507.28
IUPAC Name8-(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
SMILESCCCN1CC2CC3(C)C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)COCC)O1
InChIInChI=1S/C28H39F2NO5/c1-6-10-31-15-17-13-25(4)21-12-20(29)19-11-18(32)8-9-24(19,3)27(21,30)22(33)14-26(25,5)28(17,36-31)23(34)16-35-7-2/h8-9,11,17,20-22,33H,6-7,10,12-16H2,1-5H3
InChIKeyMTOUVPWBALVEOP-UHFFFAOYSA-N
XLogP3.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-cyclohexylethyl)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 88931289
(1S,2S,4S,8R,9S,11S,12S,13R,19S)-6-butan-2-yl-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13-tetramethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 129233281
[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
(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(2-ethoxyacetyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146440231
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
(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
(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,4S,8R,9S,11S,12S,13S,19S)-6-[[4-(difluoromethoxy)phenyl]methyl]-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 146634614
(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134305163
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
(1S,2S,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 129233047
8-(2-chloroacetyl)-12,19-difluoro-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 76719201

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1CC2CC3(C)C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)COCC)O1.
What is the InChIKey of 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?
The InChIKey is MTOUVPWBALVEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2NO5/c1-6-10-31-15-17-13-25(4)21-12-20(29)19-11-18(32)8-9-24(19,3)27(21,30)22(33)14-26(25,5)28(17,36-31)23(34)16-35-7-2/h8-9,11,17,20-22,33H,6-7,10,12-16H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 507.62 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123269133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).