(2S,4aS,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one

C19H22ClFO2 — CID 11717031

IUPAC(2S,4aS,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
SMILESC[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CC[C@H](F)C2=O
InChIInChI=1S/C19H22ClFO2/c1-19-7-6-11-12(14(19)4-5-16(21)18(19)23)3-2-10-8-17(22)15(20)9-13(10)11/h8-9,11-12,14,16,22H,2-7H2,1H3/t11-,12+,14-,16-,19-/m0/s1
InChIKeyGZRXGNUTMBHTLP-IVVREXLCSA-N
MW336.83 g/mol
LogP4.81
Rot. Bonds

About (2S,4aS,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one

(2S,4aS,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one (PubChem CID 11717031) has the molecular formula C19H22ClFO2 and a molecular weight of 336.83 g/mol. Its IUPAC name is (2S,4aS,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one.

Molecular Properties

Compound Name(2S,4aS,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
PubChem CID11717031
Molecular FormulaC19H22ClFO2
Molecular Weight336.83 g/mol
Exact Mass336.13
IUPAC Name(2S,4aS,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
SMILESC[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CC[C@H](F)C2=O
InChIInChI=1S/C19H22ClFO2/c1-19-7-6-11-12(14(19)4-5-16(21)18(19)23)3-2-10-8-17(22)15(20)9-13(10)11/h8-9,11-12,14,16,22H,2-7H2,1H3/t11-,12+,14-,16-,19-/m0/s1
InChIKeyGZRXGNUTMBHTLP-IVVREXLCSA-N
XLogP4.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,4aS,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The IUPAC name of (2S,4aS,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one (CID 11717031) is (2S,4aS,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one.
What is the SMILES notation for (2S,4aS,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The canonical SMILES for (2S,4aS,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one is C[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CC[C@H](F)C2=O.
What is the InChIKey of (2S,4aS,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The InChIKey is GZRXGNUTMBHTLP-IVVREXLCSA-N. The full InChI is InChI=1S/C19H22ClFO2/c1-19-7-6-11-12(14(19)4-5-16(21)18(19)23)3-2-10-8-17(22)15(20)9-13(10)11/h8-9,11-12,14,16,22H,2-7H2,1H3/t11-,12+,14-,16-,19-/m0/s1.
What are the key properties of (2S,4aS,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
(2S,4aS,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one has a molecular weight of 336.83 g/mol, XLogP of 4.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one is sourced from PubChem (CID 11717031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).