(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

C19H28FNO2 — CID 90715147

IUPAC(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
SMILES[H]/N=C1\C(F)C[C@H]2[C@@H]3C(O)CC4CC(O)C=C[C@]4(C)[C@@H]3CC[C@]12C
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/h3,5,10-16,21-23H,4,6-9H2,1-2H3/b21-17+/t10?,11?,12-,13+,14?,15?,16-,18+,19+/m1/s1
InChIKeyXHNBFUYIEWORAP-MWIXEWQCSA-N
MW321.44 g/mol
LogP3.10
Rot. Bonds

About (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

(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 (PubChem CID 90715147) has the molecular formula C19H28FNO2 and a molecular weight of 321.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90715147
Molecular FormulaC19H28FNO2
Molecular Weight321.44 g/mol
Exact Mass321.21
IUPAC Name(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
SMILES[H]/N=C1\C(F)C[C@H]2[C@@H]3C(O)CC4CC(O)C=C[C@]4(C)[C@@H]3CC[C@]12C
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/h3,5,10-16,21-23H,4,6-9H2,1-2H3/b21-17+/t10?,11?,12-,13+,14?,15?,16-,18+,19+/m1/s1
InChIKeyXHNBFUYIEWORAP-MWIXEWQCSA-N
XLogP3.10
TPSA64.31 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 ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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,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
(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
(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
(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
(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
(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57066663
(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
(3S,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 86733141

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1\C(F)C[C@H]2[C@@H]3C(O)CC4CC(O)C=C[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is XHNBFUYIEWORAP-MWIXEWQCSA-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/h3,5,10-16,21-23H,4,6-9H2,1-2H3/b21-17+/t10?,11?,12-,13+,14?,15?,16-,18+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 321.44 g/mol, XLogP of 3.10, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90715147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).