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

C25H35ClO — CID 57257674

IUPAC(8R,9R,10S,13S,14S)-17-(3-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(Oc3cccc(Cl)c3)CC[C@@H]12
InChIInChI=1S/C25H35ClO/c1-24-14-4-3-6-17(24)9-10-20-21-11-12-23(25(21,2)15-13-22(20)24)27-19-8-5-7-18(26)16-19/h5,7-8,16-17,20-23H,3-4,6,9-15H2,1-2H3/t17?,20-,21-,22+,23?,24-,25-/m0/s1
InChIKeyWRIQVBOKDVTWSJ-WTMXLCHFSA-N
MW387.01 g/mol
LogP7.52
Rot. Bonds2

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

(8R,9R,10S,13S,14S)-17-(3-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 57257674) has the molecular formula C25H35ClO and a molecular weight of 387.01 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-17-(3-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-17-(3-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID57257674
Molecular FormulaC25H35ClO
Molecular Weight387.01 g/mol
Exact Mass386.24
IUPAC Name(8R,9R,10S,13S,14S)-17-(3-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(Oc3cccc(Cl)c3)CC[C@@H]12
InChIInChI=1S/C25H35ClO/c1-24-14-4-3-6-17(24)9-10-20-21-11-12-23(25(21,2)15-13-22(20)24)27-19-8-5-7-18(26)16-19/h5,7-8,16-17,20-23H,3-4,6,9-15H2,1-2H3/t17?,20-,21-,22+,23?,24-,25-/m0/s1
InChIKeyWRIQVBOKDVTWSJ-WTMXLCHFSA-N
XLogP7.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.01
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

(8R,9R,10S,13S,14S)-17-(2-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57143303
3-chloro-4-[[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-1-sulfanylpyridin-2-one
CID 57129999
[(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 45043739
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate
CID 73384877
(5R,8S,9S,10S,13R,14S,16S)-16-(3-chloro-4-methylphenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 140972269
(5R,8R,9R,10S,13S,14R,17S)-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 11868970
(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 45043776
[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-phenylmethanol
CID 57002198
(5R,8R,9S,10S,13S,14S,16Z)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99566840
(5R,8S,9R,10S,13R,14R,16E)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 129448392
(5R,8S,9R,10S,13R,14R,16Z)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124902987
(1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 173088711

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-17-(3-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8R,9R,10S,13S,14S)-17-(3-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 57257674) is (8R,9R,10S,13S,14S)-17-(3-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9R,10S,13S,14S)-17-(3-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9R,10S,13S,14S)-17-(3-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(Oc3cccc(Cl)c3)CC[C@@H]12.
What is the InChIKey of (8R,9R,10S,13S,14S)-17-(3-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is WRIQVBOKDVTWSJ-WTMXLCHFSA-N. The full InChI is InChI=1S/C25H35ClO/c1-24-14-4-3-6-17(24)9-10-20-21-11-12-23(25(21,2)15-13-22(20)24)27-19-8-5-7-18(26)16-19/h5,7-8,16-17,20-23H,3-4,6,9-15H2,1-2H3/t17?,20-,21-,22+,23?,24-,25-/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-17-(3-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(8R,9R,10S,13S,14S)-17-(3-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 387.01 g/mol, XLogP of 7.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-17-(3-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 57257674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).