(8R,9S,13R,14S)-13-(difluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C18H22F2O2 — CID 154329064

IUPAC(8R,9S,13R,14S)-13-(difluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C(F)F)C(O)CC[C@@H]12
InChIInChI=1S/C18H22F2O2/c19-17(20)18-8-7-13-12-4-2-11(21)9-10(12)1-3-14(13)15(18)5-6-16(18)22/h2,4,9,13-17,21-22H,1,3,5-8H2/t13-,14-,15+,16?,18-/m1/s1
InChIKeyCHNTWOCBUFROKJ-WMMRIRDVSA-N
MW308.37 g/mol
LogP3.85
Rot. Bonds1

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

(8R,9S,13R,14S)-13-(difluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 154329064) has the molecular formula C18H22F2O2 and a molecular weight of 308.37 g/mol. Its IUPAC name is (8R,9S,13R,14S)-13-(difluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13R,14S)-13-(difluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID154329064
Molecular FormulaC18H22F2O2
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(8R,9S,13R,14S)-13-(difluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C(F)F)C(O)CC[C@@H]12
InChIInChI=1S/C18H22F2O2/c19-17(20)18-8-7-13-12-4-2-11(21)9-10(12)1-3-14(13)15(18)5-6-16(18)22/h2,4,9,13-17,21-22H,1,3,5-8H2/t13-,14-,15+,16?,18-/m1/s1
InChIKeyCHNTWOCBUFROKJ-WMMRIRDVSA-N
XLogP3.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(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,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(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
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;bis(nitric acid)
CID 87460830
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8S,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 57358438
17,17-dimethyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol
CID 66806140
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13R,14S)-13-(difluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13R,14S)-13-(difluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 154329064) is (8R,9S,13R,14S)-13-(difluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13R,14S)-13-(difluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13R,14S)-13-(difluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C(F)F)C(O)CC[C@@H]12.
What is the InChIKey of (8R,9S,13R,14S)-13-(difluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is CHNTWOCBUFROKJ-WMMRIRDVSA-N. The full InChI is InChI=1S/C18H22F2O2/c19-17(20)18-8-7-13-12-4-2-11(21)9-10(12)1-3-14(13)15(18)5-6-16(18)22/h2,4,9,13-17,21-22H,1,3,5-8H2/t13-,14-,15+,16?,18-/m1/s1.
What are the key properties of (8R,9S,13R,14S)-13-(difluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13R,14S)-13-(difluoromethyl)-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 3.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13R,14S)-13-(difluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 154329064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).