(3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol

C22H24ClFO3 — CID 142848180

IUPAC(3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@H](O)C(O)(c3cc(F)cc(Cl)c3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C22H24ClFO3/c1-2-21-12-20(26)22(27,15-8-16(23)10-17(24)9-15)11-14(21)4-3-13-7-18(25)5-6-19(13)21/h5-10,14,20,25-27H,2-4,11-12H2,1H3/t14-,20+,21-,22?/m1/s1
InChIKeyBUGJYWTUTHCDHA-YWDBQKGISA-N
MW390.88 g/mol
LogP4.44
Rot. Bonds2

About (3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol

(3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol (PubChem CID 142848180) has the molecular formula C22H24ClFO3 and a molecular weight of 390.88 g/mol. Its IUPAC name is (3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol.

Molecular Properties

Compound Name(3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
PubChem CID142848180
Molecular FormulaC22H24ClFO3
Molecular Weight390.88 g/mol
Exact Mass390.14
IUPAC Name(3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@H](O)C(O)(c3cc(F)cc(Cl)c3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C22H24ClFO3/c1-2-21-12-20(26)22(27,15-8-16(23)10-17(24)9-15)11-14(21)4-3-13-7-18(25)5-6-19(13)21/h5-10,14,20,25-27H,2-4,11-12H2,1H3/t14-,20+,21-,22?/m1/s1
InChIKeyBUGJYWTUTHCDHA-YWDBQKGISA-N
XLogP4.44
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol?
The IUPAC name of (3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol (CID 142848180) is (3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol.
What is the SMILES notation for (3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol?
The canonical SMILES for (3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol is CC[C@@]12C[C@H](O)C(O)(c3cc(F)cc(Cl)c3)C[C@H]1CCc1cc(O)ccc12.
What is the InChIKey of (3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol?
The InChIKey is BUGJYWTUTHCDHA-YWDBQKGISA-N. The full InChI is InChI=1S/C22H24ClFO3/c1-2-21-12-20(26)22(27,15-8-16(23)10-17(24)9-15)11-14(21)4-3-13-7-18(25)5-6-19(13)21/h5-10,14,20,25-27H,2-4,11-12H2,1H3/t14-,20+,21-,22?/m1/s1.
What are the key properties of (3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol?
(3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol has a molecular weight of 390.88 g/mol, XLogP of 4.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol is sourced from PubChem (CID 142848180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).