(8S,9R,10S,11S,13R,14S,16R,17R)-9,11-dichloro-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C22H32Cl2 — CID 22827687

IUPAC(8S,9R,10S,11S,13R,14S,16R,17R)-9,11-dichloro-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCC[C@@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]12C
InChIInChI=1S/C22H32Cl2/c1-5-16-14(2)12-18-17-10-9-15-8-6-7-11-21(15,4)22(17,24)19(23)13-20(16,18)3/h7-8,11,14,16-19H,5-6,9-10,12-13H2,1-4H3/t14-,16-,17+,18+,19+,20-,21+,22+/m1/s1
InChIKeyGLNUYKSBRHENIX-TYRCQDGDSA-N
MW367.40 g/mol
LogP6.97
Rot. Bonds1

About (8S,9R,10S,11S,13R,14S,16R,17R)-9,11-dichloro-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(8S,9R,10S,11S,13R,14S,16R,17R)-9,11-dichloro-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 22827687) has the molecular formula C22H32Cl2 and a molecular weight of 367.40 g/mol. Its IUPAC name is (8S,9R,10S,11S,13R,14S,16R,17R)-9,11-dichloro-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9R,10S,11S,13R,14S,16R,17R)-9,11-dichloro-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID22827687
Molecular FormulaC22H32Cl2
Molecular Weight367.40 g/mol
Exact Mass366.19
IUPAC Name(8S,9R,10S,11S,13R,14S,16R,17R)-9,11-dichloro-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCC[C@@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]12C
InChIInChI=1S/C22H32Cl2/c1-5-16-14(2)12-18-17-10-9-15-8-6-7-11-21(15,4)22(17,24)19(23)13-20(16,18)3/h7-8,11,14,16-19H,5-6,9-10,12-13H2,1-4H3/t14-,16-,17+,18+,19+,20-,21+,22+/m1/s1
InChIKeyGLNUYKSBRHENIX-TYRCQDGDSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.40
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,9R,10S,11S,13R,14S,16R,17R)-9,11-dichloro-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

(8S,9R,10S,13R,14S,16S,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 22810958
(7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene
CID 154093396
(8S,9R,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 22790924
CID 91523403
CID 91523403
(6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol
CID 18594171
(8S,9R,10S,11S,13S,14S,16R,17R)-9,11-dichloro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793124
(1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol
CID 141384200
(8S,9R,10S,13S,14S,17S)-17-acetyl-9-chloro-11-hydroxy-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70518019
(8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol
CID 70611161
(8S,9R,10R,13S,14S,17S)-17-acetyl-9,11-dichloro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione
CID 57222716
9,11-dichloro-17-hydroxy-10,13,17-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 3465914
(4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
CID 88841337

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13R,14S,16R,17R)-9,11-dichloro-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9R,10S,11S,13R,14S,16R,17R)-9,11-dichloro-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 22827687) is (8S,9R,10S,11S,13R,14S,16R,17R)-9,11-dichloro-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9R,10S,11S,13R,14S,16R,17R)-9,11-dichloro-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9R,10S,11S,13R,14S,16R,17R)-9,11-dichloro-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is CC[C@@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]12C.
What is the InChIKey of (8S,9R,10S,11S,13R,14S,16R,17R)-9,11-dichloro-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is GLNUYKSBRHENIX-TYRCQDGDSA-N. The full InChI is InChI=1S/C22H32Cl2/c1-5-16-14(2)12-18-17-10-9-15-8-6-7-11-21(15,4)22(17,24)19(23)13-20(16,18)3/h7-8,11,14,16-19H,5-6,9-10,12-13H2,1-4H3/t14-,16-,17+,18+,19+,20-,21+,22+/m1/s1.
What are the key properties of (8S,9R,10S,11S,13R,14S,16R,17R)-9,11-dichloro-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(8S,9R,10S,11S,13R,14S,16R,17R)-9,11-dichloro-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 367.40 g/mol, XLogP of 6.97, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11S,13R,14S,16R,17R)-9,11-dichloro-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 22827687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).