(8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol

C19H25FO3 — CID 66709124

IUPAC(8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILESC[C@]12C=CC(O)=CC1=CC[C@H]1[C@@H]3CC(O)C(O)[C@@]3(C)CC[C@]12F
InChIInChI=1S/C19H25FO3/c1-17-7-8-19(20)13(14(17)10-15(22)16(17)23)4-3-11-9-12(21)5-6-18(11,19)2/h3,5-6,9,13-16,21-23H,4,7-8,10H2,1-2H3/t13-,14-,15?,16?,17-,18-,19-/m0/s1
InChIKeyMHOVYVUXMONCDV-HFTLVWAASA-N
MW320.40 g/mol
LogP3.20
Rot. Bonds

About (8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol

(8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol (PubChem CID 66709124) has the molecular formula C19H25FO3 and a molecular weight of 320.40 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol
PubChem CID66709124
Molecular FormulaC19H25FO3
Molecular Weight320.40 g/mol
Exact Mass320.18
IUPAC Name(8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILESC[C@]12C=CC(O)=CC1=CC[C@H]1[C@@H]3CC(O)C(O)[C@@]3(C)CC[C@]12F
InChIInChI=1S/C19H25FO3/c1-17-7-8-19(20)13(14(17)10-15(22)16(17)23)4-3-11-9-12(21)5-6-18(11,19)2/h3,5-6,9,13-16,21-23H,4,7-8,10H2,1-2H3/t13-,14-,15?,16?,17-,18-,19-/m0/s1
InChIKeyMHOVYVUXMONCDV-HFTLVWAASA-N
XLogP3.20
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol with MolForge

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Related Compounds

(5R,8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 66708454
(5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 66709279
(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 68828514
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70022447
(8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
CID 91181037
(8R,9R,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708095
(8S,9R,10S,13S,14S,16R)-9-fluoro-10,13,16-trimethyl-17-propanoyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 58756513
(8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 57419017
2-[(8S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-8,12,14,15-tetrahydro-7H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 67462364
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055849
(8R,9S,10R,13S,14S,16R,17R)-16,17-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 122228219

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol?
The IUPAC name of (8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol (CID 66709124) is (8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol.
What is the SMILES notation for (8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol?
The canonical SMILES for (8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol is C[C@]12C=CC(O)=CC1=CC[C@H]1[C@@H]3CC(O)C(O)[C@@]3(C)CC[C@]12F.
What is the InChIKey of (8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol?
The InChIKey is MHOVYVUXMONCDV-HFTLVWAASA-N. The full InChI is InChI=1S/C19H25FO3/c1-17-7-8-19(20)13(14(17)10-15(22)16(17)23)4-3-11-9-12(21)5-6-18(11,19)2/h3,5-6,9,13-16,21-23H,4,7-8,10H2,1-2H3/t13-,14-,15?,16?,17-,18-,19-/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol?
(8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol has a molecular weight of 320.40 g/mol, XLogP of 3.20, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol is sourced from PubChem (CID 66709124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).