(8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C26H28BrClO3 — CID 11060216

IUPAC(8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C[C@H](c3ccc(OCCBr)cc3)C3=C4CCC(=O)C(Cl)=C4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C26H28BrClO3/c1-26-14-20(15-2-4-16(5-3-15)31-13-12-27)24-17-8-10-22(29)25(28)18(17)6-7-19(24)21(26)9-11-23(26)30/h2-5,19-21H,6-14H2,1H3/t19-,20+,21-,26-/m0/s1
InChIKeyFLWSGOOJXKBKMQ-LMMUWCHVSA-N
MW503.86 g/mol
LogP6.50
Rot. Bonds4

About (8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 11060216) has the molecular formula C26H28BrClO3 and a molecular weight of 503.86 g/mol. Its IUPAC name is (8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID11060216
Molecular FormulaC26H28BrClO3
Molecular Weight503.86 g/mol
Exact Mass502.09
IUPAC Name(8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C[C@H](c3ccc(OCCBr)cc3)C3=C4CCC(=O)C(Cl)=C4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C26H28BrClO3/c1-26-14-20(15-2-4-16(5-3-15)31-13-12-27)24-17-8-10-22(29)25(28)18(17)6-7-19(24)21(26)9-11-23(26)30/h2-5,19-21H,6-14H2,1H3/t19-,20+,21-,26-/m0/s1
InChIKeyFLWSGOOJXKBKMQ-LMMUWCHVSA-N
XLogP6.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.86
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 11060216) is (8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is C[C@]12C[C@H](c3ccc(OCCBr)cc3)C3=C4CCC(=O)C(Cl)=C4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is FLWSGOOJXKBKMQ-LMMUWCHVSA-N. The full InChI is InChI=1S/C26H28BrClO3/c1-26-14-20(15-2-4-16(5-3-15)31-13-12-27)24-17-8-10-22(29)25(28)18(17)6-7-19(24)21(26)9-11-23(26)30/h2-5,19-21H,6-14H2,1H3/t19-,20+,21-,26-/m0/s1.
What are the key properties of (8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 503.86 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 11060216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).