(2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one

C26H37FO8 — CID 22806280

IUPAC(2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
SMILESC[C@]12C[C@H](O)C3(F)[C@@H](CC[C@]45OC4C(=O)CC[C@]35C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)COC1CCCCO1
InChIInChI=1S/C26H37FO8/c1-22-12-18(30)25(27)14(6-9-24-21(35-24)16(28)7-8-23(24,25)2)15(22)11-17(29)26(22,32)19(31)13-34-20-5-3-4-10-33-20/h14-15,17-18,20-21,29-30,32H,3-13H2,1-2H3/t14-,15-,17+,18-,20?,21?,22-,23-,24-,25?,26-/m0/s1
InChIKeyLTGACCRKPMJZDI-VEKQIICRSA-N
MW496.57 g/mol
LogP1.61
Rot. Bonds4

About (2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one

(2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one (PubChem CID 22806280) has the molecular formula C26H37FO8 and a molecular weight of 496.57 g/mol. Its IUPAC name is (2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one.

Molecular Properties

Compound Name(2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
PubChem CID22806280
Molecular FormulaC26H37FO8
Molecular Weight496.57 g/mol
Exact Mass496.25
IUPAC Name(2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
SMILESC[C@]12C[C@H](O)C3(F)[C@@H](CC[C@]45OC4C(=O)CC[C@]35C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)COC1CCCCO1
InChIInChI=1S/C26H37FO8/c1-22-12-18(30)25(27)14(6-9-24-21(35-24)16(28)7-8-23(24,25)2)15(22)11-17(29)26(22,32)19(31)13-34-20-5-3-4-10-33-20/h14-15,17-18,20-21,29-30,32H,3-13H2,1-2H3/t14-,15-,17+,18-,20?,21?,22-,23-,24-,25?,26-/m0/s1
InChIKeyLTGACCRKPMJZDI-VEKQIICRSA-N
XLogP1.61
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one with MolForge

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Related Compounds

[2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate
CID 88818440
(1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
CID 88841846
sodium 4-[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 164511616
(8S,9R,10S,11S,13S,14R,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 7061349
(9R,10S,13S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146156743
(8S,9R,10S,11R,13S,14S,16S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 93289042
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 71586939
(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88831567
(5S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70503247
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetyl]amino]acetate
CID 89031264
(1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
CID 91603838
[2-[(8S,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(acetamidomethyl)cyclohexane-1-carboxylate
CID 22796311

Frequently Asked Questions

What is the IUPAC name of (2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one?
The IUPAC name of (2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one (CID 22806280) is (2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one.
What is the SMILES notation for (2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one?
The canonical SMILES for (2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one is C[C@]12C[C@H](O)C3(F)[C@@H](CC[C@]45OC4C(=O)CC[C@]35C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)COC1CCCCO1.
What is the InChIKey of (2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one?
The InChIKey is LTGACCRKPMJZDI-VEKQIICRSA-N. The full InChI is InChI=1S/C26H37FO8/c1-22-12-18(30)25(27)14(6-9-24-21(35-24)16(28)7-8-23(24,25)2)15(22)11-17(29)26(22,32)19(31)13-34-20-5-3-4-10-33-20/h14-15,17-18,20-21,29-30,32H,3-13H2,1-2H3/t14-,15-,17+,18-,20?,21?,22-,23-,24-,25?,26-/m0/s1.
What are the key properties of (2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one?
(2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one has a molecular weight of 496.57 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one is sourced from PubChem (CID 22806280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).