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

C19H31FO3 — CID 69464288

IUPAC(3S,8R,9S,10R,13S,14S,17S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
SMILESC[C@]12CC[C@H]3[C@@H](CC(O)C4C(F)[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H31FO3/c1-18-7-5-12-10(11(18)3-4-15(18)23)9-14(22)16-17(20)13(21)6-8-19(12,16)2/h10-17,21-23H,3-9H2,1-2H3/t10-,11-,12-,13-,14?,15-,16?,17?,18-,19+/m0/s1
InChIKeyGFDZDQUXGHUYQP-QTDXYYHJSA-N
MW326.45 g/mol
LogP2.67
Rot. Bonds

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

(3S,8R,9S,10R,13S,14S,17S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol (PubChem CID 69464288) has the molecular formula C19H31FO3 and a molecular weight of 326.45 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,17S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
PubChem CID69464288
Molecular FormulaC19H31FO3
Molecular Weight326.45 g/mol
Exact Mass326.23
IUPAC Name(3S,8R,9S,10R,13S,14S,17S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
SMILESC[C@]12CC[C@H]3[C@@H](CC(O)C4C(F)[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H31FO3/c1-18-7-5-12-10(11(18)3-4-15(18)23)9-14(22)16-17(20)13(21)6-8-19(12,16)2/h10-17,21-23H,3-9H2,1-2H3/t10-,11-,12-,13-,14?,15-,16?,17?,18-,19+/m0/s1
InChIKeyGFDZDQUXGHUYQP-QTDXYYHJSA-N
XLogP2.67
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 151314110
(3S,5S,6S,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 59890137
(3S,6R,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,7,17-pentol
CID 157107707
(3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 68730642
(8R,9R,10R,13S,14S)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70359451
(3R,5R,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 99574477
(5S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 117066476
(3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol
CID 88996790
(1S,3aR,4S,5S,7aS)-4-bromo-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1,5-diol
CID 11334157
(4R,5R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,17-diol
CID 15765637
(5S,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 154369286
(3S,5R,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 1150501

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol (CID 69464288) is (3S,8R,9S,10R,13S,14S,17S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,17S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol is C[C@]12CC[C@H]3[C@@H](CC(O)C4C(F)[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,17S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol?
The InChIKey is GFDZDQUXGHUYQP-QTDXYYHJSA-N. The full InChI is InChI=1S/C19H31FO3/c1-18-7-5-12-10(11(18)3-4-15(18)23)9-14(22)16-17(20)13(21)6-8-19(12,16)2/h10-17,21-23H,3-9H2,1-2H3/t10-,11-,12-,13-,14?,15-,16?,17?,18-,19+/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,17S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol?
(3S,8R,9S,10R,13S,14S,17S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol has a molecular weight of 326.45 g/mol, XLogP of 2.67, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,17S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol is sourced from PubChem (CID 69464288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).