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

C25H26FNO3 — CID 86732094

IUPACmethyl (8S,9S,11R,13S,14S)-17-(5-fluoro-3-pyridinyl)-11-hydroxy-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](O)C[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12
InChIInChI=1S/C25H26FNO3/c1-25-11-22(28)23-18-5-4-15(24(29)30-2)9-14(18)3-6-19(23)21(25)8-7-20(25)16-10-17(26)13-27-12-16/h4-5,7,9-10,12-13,19,21-23,28H,3,6,8,11H2,1-2H3/t19-,21-,22+,23+,25+/m0/s1
InChIKeySROQHPPKIKIHDH-LBVSQVJBSA-N
MW407.49 g/mol
LogP4.53
Rot. Bonds2

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

methyl (8S,9S,11R,13S,14S)-17-(5-fluoro-3-pyridinyl)-11-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate (PubChem CID 86732094) has the molecular formula C25H26FNO3 and a molecular weight of 407.49 g/mol. Its IUPAC name is methyl (8S,9S,11R,13S,14S)-17-(5-fluoro-3-pyridinyl)-11-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate.

Molecular Properties

Compound Namemethyl (8S,9S,11R,13S,14S)-17-(5-fluoro-3-pyridinyl)-11-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate
PubChem CID86732094
Molecular FormulaC25H26FNO3
Molecular Weight407.49 g/mol
Exact Mass407.19
IUPAC Namemethyl (8S,9S,11R,13S,14S)-17-(5-fluoro-3-pyridinyl)-11-hydroxy-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](O)C[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12
InChIInChI=1S/C25H26FNO3/c1-25-11-22(28)23-18-5-4-15(24(29)30-2)9-14(18)3-6-19(23)21(25)8-7-20(25)16-10-17(26)13-27-12-16/h4-5,7,9-10,12-13,19,21-23,28H,3,6,8,11H2,1-2H3/t19-,21-,22+,23+,25+/m0/s1
InChIKeySROQHPPKIKIHDH-LBVSQVJBSA-N
XLogP4.53
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (8S,9S,11R,13S,14S)-17-(5-fluoro-3-pyridinyl)-11-hydroxy-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)-17-(5-fluoro-3-pyridinyl)-11-hydroxy-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)-17-(5-fluoro-3-pyridinyl)-11-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate (CID 86732094) is methyl (8S,9S,11R,13S,14S)-17-(5-fluoro-3-pyridinyl)-11-hydroxy-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)-17-(5-fluoro-3-pyridinyl)-11-hydroxy-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)-17-(5-fluoro-3-pyridinyl)-11-hydroxy-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](O)C[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12.
What is the InChIKey of methyl (8S,9S,11R,13S,14S)-17-(5-fluoro-3-pyridinyl)-11-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
The InChIKey is SROQHPPKIKIHDH-LBVSQVJBSA-N. The full InChI is InChI=1S/C25H26FNO3/c1-25-11-22(28)23-18-5-4-15(24(29)30-2)9-14(18)3-6-19(23)21(25)8-7-20(25)16-10-17(26)13-27-12-16/h4-5,7,9-10,12-13,19,21-23,28H,3,6,8,11H2,1-2H3/t19-,21-,22+,23+,25+/m0/s1.
What are the key properties of methyl (8S,9S,11R,13S,14S)-17-(5-fluoro-3-pyridinyl)-11-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
methyl (8S,9S,11R,13S,14S)-17-(5-fluoro-3-pyridinyl)-11-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,9S,11R,13S,14S)-17-(5-fluoro-3-pyridinyl)-11-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate is sourced from PubChem (CID 86732094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).