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

C19H28FNO2 — CID 66708381

IUPAC(8S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12C=CC(O)CC1CC(O)[C@@H]1C2=CC[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/h3-5,10-11,13-17,22-23H,6-9,21H2,1-2H3/t10?,11?,13-,14?,15?,16+,17?,18-,19-/m0/s1
InChIKeyGLVYGKSMGXXSQM-RFVLAVEASA-N
MW321.44 g/mol
LogP2.33
Rot. Bonds

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

(8S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 66708381) has the molecular formula C19H28FNO2 and a molecular weight of 321.44 g/mol. Its IUPAC name is (8S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(8S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID66708381
Molecular FormulaC19H28FNO2
Molecular Weight321.44 g/mol
Exact Mass321.21
IUPAC Name(8S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12C=CC(O)CC1CC(O)[C@@H]1C2=CC[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/h3-5,10-11,13-17,22-23H,6-9,21H2,1-2H3/t10?,11?,13-,14?,15?,16+,17?,18-,19-/m0/s1
InChIKeyGLVYGKSMGXXSQM-RFVLAVEASA-N
XLogP2.33
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (8S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol (CID 66708381) is (8S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (8S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (8S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol is C[C@]12C=CC(O)CC1CC(O)[C@@H]1C2=CC[C@]2(C)C(N)C(F)C[C@@H]12.
What is the InChIKey of (8S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is GLVYGKSMGXXSQM-RFVLAVEASA-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/h3-5,10-11,13-17,22-23H,6-9,21H2,1-2H3/t10?,11?,13-,14?,15?,16+,17?,18-,19-/m0/s1.
What are the key properties of (8S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
(8S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 321.44 g/mol, XLogP of 2.33, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 66708381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).