(8R,9R,10S,13S,14S)-17-amino-17-fluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,7-diol

C19H32FNO2 — CID 91118044

IUPAC(8R,9R,10S,13S,14S)-17-amino-17-fluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,7-diol
SMILESC[C@]12CCCCC1CC(O)(O)[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(N)F
InChIInChI=1S/C19H32FNO2/c1-16-8-4-3-5-12(16)11-18(22,23)15-13(16)6-9-17(2)14(15)7-10-19(17,20)21/h12-15,22-23H,3-11,21H2,1-2H3/t12?,13-,14+,15-,16+,17+,19?/m1/s1
InChIKeyZVWRYYPLCXPVQF-YRCFIZJFSA-N
MW325.47 g/mol
LogP3.33
Rot. Bonds

About (8R,9R,10S,13S,14S)-17-amino-17-fluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,7-diol

(8R,9R,10S,13S,14S)-17-amino-17-fluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,7-diol (PubChem CID 91118044) has the molecular formula C19H32FNO2 and a molecular weight of 325.47 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-17-amino-17-fluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,7-diol.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-17-amino-17-fluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,7-diol
PubChem CID91118044
Molecular FormulaC19H32FNO2
Molecular Weight325.47 g/mol
Exact Mass325.24
IUPAC Name(8R,9R,10S,13S,14S)-17-amino-17-fluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,7-diol
SMILESC[C@]12CCCCC1CC(O)(O)[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(N)F
InChIInChI=1S/C19H32FNO2/c1-16-8-4-3-5-12(16)11-18(22,23)15-13(16)6-9-17(2)14(15)7-10-19(17,20)21/h12-15,22-23H,3-11,21H2,1-2H3/t12?,13-,14+,15-,16+,17+,19?/m1/s1
InChIKeyZVWRYYPLCXPVQF-YRCFIZJFSA-N
XLogP3.33
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (8R,9R,10S,13S,14S)-17-amino-17-fluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,7-diol with MolForge

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Related Compounds

3-(7,7-difluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-amine
CID 176949187
(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692
(5R,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthrene-15,15-diol
CID 154084335
(14S,15R)-10,13,15-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-ol
CID 23738055
2-[(7,7-difluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)methyl]-3-fluoropropanoic acid
CID 176949112
(5R,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529
(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propan-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 155640298
(8R,10S,13S,17R)-10,13-dimethyl-17-propan-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 165146159
(5R,8S,9S,10S,11R,13S,14S,17R)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol
CID 99574892
(5R,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11867794
(5R,8R,9S,10S,13R,14R,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 125027733
(5R,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 124903162

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-17-amino-17-fluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,7-diol?
The IUPAC name of (8R,9R,10S,13S,14S)-17-amino-17-fluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,7-diol (CID 91118044) is (8R,9R,10S,13S,14S)-17-amino-17-fluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,7-diol.
What is the SMILES notation for (8R,9R,10S,13S,14S)-17-amino-17-fluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,7-diol?
The canonical SMILES for (8R,9R,10S,13S,14S)-17-amino-17-fluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,7-diol is C[C@]12CCCCC1CC(O)(O)[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(N)F.
What is the InChIKey of (8R,9R,10S,13S,14S)-17-amino-17-fluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,7-diol?
The InChIKey is ZVWRYYPLCXPVQF-YRCFIZJFSA-N. The full InChI is InChI=1S/C19H32FNO2/c1-16-8-4-3-5-12(16)11-18(22,23)15-13(16)6-9-17(2)14(15)7-10-19(17,20)21/h12-15,22-23H,3-11,21H2,1-2H3/t12?,13-,14+,15-,16+,17+,19?/m1/s1.
What are the key properties of (8R,9R,10S,13S,14S)-17-amino-17-fluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,7-diol?
(8R,9R,10S,13S,14S)-17-amino-17-fluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,7-diol has a molecular weight of 325.47 g/mol, XLogP of 3.33, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-17-amino-17-fluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,7-diol is sourced from PubChem (CID 91118044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).