(8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C18H22F2O2 — CID 90221071

IUPAC(8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4c(cc(O)c(F)c4F)CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H22F2O2/c1-18-7-6-11-10(12(18)4-5-14(18)22)3-2-9-8-13(21)16(19)17(20)15(9)11/h8,10-12,14,21-22H,2-7H2,1H3/t10-,11+,12+,14+,18+/m1/s1
InChIKeyVLLNKMASWAFBEV-XNAUFCNNSA-N
MW308.37 g/mol
LogP3.89
Rot. Bonds

About (8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 90221071) has the molecular formula C18H22F2O2 and a molecular weight of 308.37 g/mol. Its IUPAC name is (8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID90221071
Molecular FormulaC18H22F2O2
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4c(cc(O)c(F)c4F)CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H22F2O2/c1-18-7-6-11-10(12(18)4-5-14(18)22)3-2-9-8-13(21)16(19)17(20)15(9)11/h8,10-12,14,21-22H,2-7H2,1H3/t10-,11+,12+,14+,18+/m1/s1
InChIKeyVLLNKMASWAFBEV-XNAUFCNNSA-N
XLogP3.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3,17-triol
CID 22791077
(13S,17S)-2-(2-hydroxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10425914
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
CID 11761880
(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 57220834
(8S,9S,13S,14S,17S)-3-methoxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 70511326
1-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone
CID 11130838
(8S,9R,13S,14S,17R)-3-methoxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 99934954
2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid
CID 178182892
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17R)-2-ethynyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 90823717
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 90221071) is (8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4c(cc(O)c(F)c4F)CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is VLLNKMASWAFBEV-XNAUFCNNSA-N. The full InChI is InChI=1S/C18H22F2O2/c1-18-7-6-11-10(12(18)4-5-14(18)22)3-2-9-8-13(21)16(19)17(20)15(9)11/h8,10-12,14,21-22H,2-7H2,1H3/t10-,11+,12+,14+,18+/m1/s1.
What are the key properties of (8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 308.37 g/mol, XLogP of 3.89, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 90221071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).