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

C19H28FNO2 — CID 66708903

IUPAC(3R,5S,7S,8R,9S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12C=C[C@H](O)C[C@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(N)=C(F)C[C@@H]12
InChIInChI=1S/C19H28FNO2/c1-18-5-3-11(22)7-10(18)8-15(23)16-12(18)4-6-19(2)13(16)9-14(20)17(19)21/h3,5,10-13,15-16,22-23H,4,6-9,21H2,1-2H3/t10-,11-,12-,13-,15-,16+,18-,19-/m0/s1
InChIKeyCMRFQUMBQAIGQB-YHSFOIPQSA-N
MW321.44 g/mol
LogP2.89
Rot. Bonds

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

(3R,5S,7S,8R,9S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 66708903) has the molecular formula C19H28FNO2 and a molecular weight of 321.44 g/mol. Its IUPAC name is (3R,5S,7S,8R,9S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(3R,5S,7S,8R,9S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID66708903
Molecular FormulaC19H28FNO2
Molecular Weight321.44 g/mol
Exact Mass321.21
IUPAC Name(3R,5S,7S,8R,9S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12C=C[C@H](O)C[C@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(N)=C(F)C[C@@H]12
InChIInChI=1S/C19H28FNO2/c1-18-5-3-11(22)7-10(18)8-15(23)16-12(18)4-6-19(2)13(16)9-14(20)17(19)21/h3,5,10-13,15-16,22-23H,4,6-9,21H2,1-2H3/t10-,11-,12-,13-,15-,16+,18-,19-/m0/s1
InChIKeyCMRFQUMBQAIGQB-YHSFOIPQSA-N
XLogP2.89
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(8R,9R,10R,13S,14S)-16-fluoro-17-imino-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7-diol
CID 90715147
(3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 69002908
(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione
CID 54278318
(3R,5S,7S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
CID 66708901
(3R,5R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 53476946
2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 67877409
(3R,5S,7S,9R,10R,13S,17S)-17-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708046
(3R,5R,7S,9R,10R,13S,17S)-7-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708863
(3S,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 11460489
(9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 91024002
(3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708302
(3R,5S,7S,9R,10R,13S,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708249

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7S,8R,9S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (3R,5S,7S,8R,9S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol (CID 66708903) is (3R,5S,7S,8R,9S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (3R,5S,7S,8R,9S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (3R,5S,7S,8R,9S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol is C[C@]12C=C[C@H](O)C[C@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(N)=C(F)C[C@@H]12.
What is the InChIKey of (3R,5S,7S,8R,9S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is CMRFQUMBQAIGQB-YHSFOIPQSA-N. The full InChI is InChI=1S/C19H28FNO2/c1-18-5-3-11(22)7-10(18)8-15(23)16-12(18)4-6-19(2)13(16)9-14(20)17(19)21/h3,5,10-13,15-16,22-23H,4,6-9,21H2,1-2H3/t10-,11-,12-,13-,15-,16+,18-,19-/m0/s1.
What are the key properties of (3R,5S,7S,8R,9S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
(3R,5S,7S,8R,9S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 321.44 g/mol, XLogP of 2.89, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7S,8R,9S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 66708903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).