(8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

C20H23ClO2 — CID 15859117

IUPAC(8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C(Cl)=C12
InChIInChI=1S/C20H23ClO2/c1-11-10-12-13-4-5-16(23)19(13,2)8-6-14(12)20(3)9-7-15(22)18(21)17(11)20/h7,9,12-14H,1,4-6,8,10H2,2-3H3/t12-,13-,14-,19-,20+/m0/s1
InChIKeyUGMALTYFJCIPHD-RDVHEEPHSA-N
MW330.86 g/mol
LogP4.60
Rot. Bonds

About (8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 15859117) has the molecular formula C20H23ClO2 and a molecular weight of 330.86 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID15859117
Molecular FormulaC20H23ClO2
Molecular Weight330.86 g/mol
Exact Mass330.14
IUPAC Name(8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C(Cl)=C12
InChIInChI=1S/C20H23ClO2/c1-11-10-12-13-4-5-16(23)19(13,2)8-6-14(12)20(3)9-7-15(22)18(21)17(11)20/h7,9,12-14H,1,4-6,8,10H2,2-3H3/t12-,13-,14-,19-,20+/m0/s1
InChIKeyUGMALTYFJCIPHD-RDVHEEPHSA-N
XLogP4.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631885
(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 18635184
(8R,10S,14R)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 176519887
(10R)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 66613097
(8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18642043
(10R,13S)-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
CID 158518420
(8S,9R,10S,13R,14R)-4-deuterio-6-(dideuterio(113C)methylidene)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 172653300
(8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631886
(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67894315
(8R,9S,10S,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 12882269
(8S,9R,10R,13R,14R)-10,13-dimethyl-3-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124900921
(8R,9R,10R,13S,14S)-4-methoxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57292939

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 15859117) is (8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C(Cl)=C12.
What is the InChIKey of (8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is UGMALTYFJCIPHD-RDVHEEPHSA-N. The full InChI is InChI=1S/C20H23ClO2/c1-11-10-12-13-4-5-16(23)19(13,2)8-6-14(12)20(3)9-7-15(22)18(21)17(11)20/h7,9,12-14H,1,4-6,8,10H2,2-3H3/t12-,13-,14-,19-,20+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 330.86 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 15859117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).