9-Fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl but-2-enoate

C26H33FO6 — CID 165340224

IUPAC[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] but-2-enoate
SMILESCC=CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)O
InChIInChI=1S/C26H33FO6/c1-5-6-22(31)33-14-21(30)26(32)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h5-6,9-10,12,15,18-20,29,32H,7-8,11,13-14H2,1-4H3/t15-,18+,19+,20+,23+,24+,25+,26+/m1/s1
InChIKeyLHOWTXCKQMLBQS-QEAKFQLESA-N
MW460.50 g/mol
LogP3.60
Rot. Bonds5

About 9-Fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl but-2-enoate

9-Fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl but-2-enoate (PubChem CID 165340224) has the molecular formula C26H33FO6 and a molecular weight of 460.50 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] but-2-enoate.

Molecular Properties

Compound Name9-Fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl but-2-enoate
PubChem CID165340224
Molecular FormulaC26H33FO6
Molecular Weight460.50 g/mol
Exact Mass460.23
IUPAC Name[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] but-2-enoate
SMILESCC=CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)O
InChIInChI=1S/C26H33FO6/c1-5-6-22(31)33-14-21(30)26(32)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h5-6,9-10,12,15,18-20,29,32H,7-8,11,13-14H2,1-4H3/t15-,18+,19+,20+,23+,24+,25+,26+/m1/s1
InChIKeyLHOWTXCKQMLBQS-QEAKFQLESA-N
XLogP3.60
TPSA101.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity983

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-Fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl but-2-enoate?
The IUPAC name of 9-Fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl but-2-enoate (CID 165340224) is [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] but-2-enoate.
What is the SMILES notation for 9-Fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl but-2-enoate?
The canonical SMILES for 9-Fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl but-2-enoate is CC=CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)O.
What is the InChIKey of 9-Fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl but-2-enoate?
The InChIKey is LHOWTXCKQMLBQS-QEAKFQLESA-N. The full InChI is InChI=1S/C26H33FO6/c1-5-6-22(31)33-14-21(30)26(32)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h5-6,9-10,12,15,18-20,29,32H,7-8,11,13-14H2,1-4H3/t15-,18+,19+,20+,23+,24+,25+,26+/m1/s1.
What are the key properties of 9-Fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl but-2-enoate?
9-Fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl but-2-enoate has a molecular weight of 460.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-Fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl but-2-enoate is sourced from PubChem (CID 165340224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).