(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

C19H27FO3 — CID 66708454

IUPAC(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
SMILESC[C@]12CC[C@@]3(F)[C@@H](CC[C@@H]4C=C(O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O
InChIInChI=1S/C19H27FO3/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/h5-6,9,11,13-16,21-23H,3-4,7-8,10H2,1-2H3/t11-,13+,14+,15-,16+,17+,18+,19-/m1/s1
InChIKeyAWTGPCQEWPQPSO-SGMZZEJWSA-N
MW322.42 g/mol
LogP3.28
Rot. Bonds

About (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

(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 (PubChem CID 66708454) has the molecular formula C19H27FO3 and a molecular weight of 322.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66708454
Molecular FormulaC19H27FO3
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name(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
SMILESC[C@]12CC[C@@]3(F)[C@@H](CC[C@@H]4C=C(O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O
InChIInChI=1S/C19H27FO3/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/h5-6,9,11,13-16,21-23H,3-4,7-8,10H2,1-2H3/t11-,13+,14+,15-,16+,17+,18+,19-/m1/s1
InChIKeyAWTGPCQEWPQPSO-SGMZZEJWSA-N
XLogP3.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@]3(F)[C@@H](CC[C@@H]4C=C(O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O.
What is the InChIKey of (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?
The InChIKey is AWTGPCQEWPQPSO-SGMZZEJWSA-N. The full InChI is InChI=1S/C19H27FO3/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/h5-6,9,11,13-16,21-23H,3-4,7-8,10H2,1-2H3/t11-,13+,14+,15-,16+,17+,18+,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 322.42 g/mol, XLogP of 3.28, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66708454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).