methyl (8S,9S,11R,13S,14S)-11-acetyloxy-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate

C27H28FNO4 — CID 86732092

IUPACmethyl (8S,9S,11R,13S,14S)-11-acetyloxy-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@H](OC(C)=O)C[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12
InChIInChI=1S/C27H28FNO4/c1-15(30)33-24-12-27(2)22(18-11-19(28)14-29-13-18)8-9-23(27)21-7-4-16-10-17(26(31)32-3)5-6-20(16)25(21)24/h5-6,8,10-11,13-14,21,23-25H,4,7,9,12H2,1-3H3/t21-,23-,24+,25+,27+/m0/s1
InChIKeyZWDILGQMMTWXJU-NCBMUESFSA-N
MW449.52 g/mol
LogP5.10
Rot. Bonds3

About methyl (8S,9S,11R,13S,14S)-11-acetyloxy-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate

methyl (8S,9S,11R,13S,14S)-11-acetyloxy-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate (PubChem CID 86732092) has the molecular formula C27H28FNO4 and a molecular weight of 449.52 g/mol. Its IUPAC name is methyl (8S,9S,11R,13S,14S)-11-acetyloxy-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate.

Molecular Properties

Compound Namemethyl (8S,9S,11R,13S,14S)-11-acetyloxy-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate
PubChem CID86732092
Molecular FormulaC27H28FNO4
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Namemethyl (8S,9S,11R,13S,14S)-11-acetyloxy-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@H](OC(C)=O)C[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12
InChIInChI=1S/C27H28FNO4/c1-15(30)33-24-12-27(2)22(18-11-19(28)14-29-13-18)8-9-23(27)21-7-4-16-10-17(26(31)32-3)5-6-20(16)25(21)24/h5-6,8,10-11,13-14,21,23-25H,4,7,9,12H2,1-3H3/t21-,23-,24+,25+,27+/m0/s1
InChIKeyZWDILGQMMTWXJU-NCBMUESFSA-N
XLogP5.10
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (8S,9S,11R,13S,14S)-11-acetyloxy-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S,9S,11R,13S,14S)-11-acetyloxy-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
The IUPAC name of methyl (8S,9S,11R,13S,14S)-11-acetyloxy-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate (CID 86732092) is methyl (8S,9S,11R,13S,14S)-11-acetyloxy-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate.
What is the SMILES notation for methyl (8S,9S,11R,13S,14S)-11-acetyloxy-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
The canonical SMILES for methyl (8S,9S,11R,13S,14S)-11-acetyloxy-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate is COC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@H](OC(C)=O)C[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12.
What is the InChIKey of methyl (8S,9S,11R,13S,14S)-11-acetyloxy-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
The InChIKey is ZWDILGQMMTWXJU-NCBMUESFSA-N. The full InChI is InChI=1S/C27H28FNO4/c1-15(30)33-24-12-27(2)22(18-11-19(28)14-29-13-18)8-9-23(27)21-7-4-16-10-17(26(31)32-3)5-6-20(16)25(21)24/h5-6,8,10-11,13-14,21,23-25H,4,7,9,12H2,1-3H3/t21-,23-,24+,25+,27+/m0/s1.
What are the key properties of methyl (8S,9S,11R,13S,14S)-11-acetyloxy-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
methyl (8S,9S,11R,13S,14S)-11-acetyloxy-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate has a molecular weight of 449.52 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,9S,11R,13S,14S)-11-acetyloxy-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate is sourced from PubChem (CID 86732092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).