1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone

C23H31FN2O4 — CID 58701652

IUPAC1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C(=O)CO)[C@@H]1O
InChIInChI=1S/C23H31FN2O4/c1-12-6-16-15-5-4-14-7-17-13(10-25-26(17)3)8-21(14,2)23(15,24)18(28)9-22(16,20(12)30)19(29)11-27/h7,10,12,15-16,18,20,27-28,30H,4-6,8-9,11H2,1-3H3/t12-,15+,16+,18+,20-,21+,22+,23+/m1/s1
InChIKeyCALCHKSXFBQUJW-PNIBVQDCSA-N
MW418.51 g/mol
LogP1.81
Rot. Bonds2

About 1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone

1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone (PubChem CID 58701652) has the molecular formula C23H31FN2O4 and a molecular weight of 418.51 g/mol. Its IUPAC name is 1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone
PubChem CID58701652
Molecular FormulaC23H31FN2O4
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Name1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C(=O)CO)[C@@H]1O
InChIInChI=1S/C23H31FN2O4/c1-12-6-16-15-5-4-14-7-17-13(10-25-26(17)3)8-21(14,2)23(15,24)18(28)9-22(16,20(12)30)19(29)11-27/h7,10,12,15-16,18,20,27-28,30H,4-6,8-9,11H2,1-3H3/t12-,15+,16+,18+,20-,21+,22+,23+/m1/s1
InChIKeyCALCHKSXFBQUJW-PNIBVQDCSA-N
XLogP1.81
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone with MolForge

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Related Compounds

[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate
CID 59809844
[2-[(1R,2S,13S,14S,16S,18S,20S)-1-fluoro-20-hydroxy-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate
CID 71045394
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 160619931
1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone
CID 131801048
(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70527239
S-(fluoromethyl) 1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
CID 91314701
1-[(1R,2S,13S,14S,16R,17R,18S,20S)-6-[(4-ethylphenyl)methyl]-1-fluoro-17,20-dihydroxy-2,16,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone
CID 59809830
(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,16,18-trimethyl-17-(1,3-oxazole-4-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 59526535
2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone
CID 58600640
CID 157274373
CID 157274373
(8S,9R,10S,11S,13S,14R,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 51546411
(8R,9S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 163285195

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone (CID 58701652) is 1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone is C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C(=O)CO)[C@@H]1O.
What is the InChIKey of 1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone?
The InChIKey is CALCHKSXFBQUJW-PNIBVQDCSA-N. The full InChI is InChI=1S/C23H31FN2O4/c1-12-6-16-15-5-4-14-7-17-13(10-25-26(17)3)8-21(14,2)23(15,24)18(28)9-22(16,20(12)30)19(29)11-27/h7,10,12,15-16,18,20,27-28,30H,4-6,8-9,11H2,1-3H3/t12-,15+,16+,18+,20-,21+,22+,23+/m1/s1.
What are the key properties of 1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone?
1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone has a molecular weight of 418.51 g/mol, XLogP of 1.81, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone is sourced from PubChem (CID 58701652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).