(8S,10S,13S,14S,17S)-17-(2-bromoethyl)-17-hydroxy-10,13-dimethyl-1,6,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,3-dione

C21H27BrO3 — CID 67914733

IUPAC(8S,10S,13S,14S,17S)-17-(2-bromoethyl)-17-hydroxy-10,13-dimethyl-1,6,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,3-dione
SMILESC[C@]12CC(=O)C(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)CCBr
InChIInChI=1S/C21H27BrO3/c1-19-12-18(24)17(23)11-13(19)3-4-14-15(19)5-7-20(2)16(14)6-8-21(20,25)9-10-22/h5,11,14,16,25H,3-4,6-10,12H2,1-2H3/t14-,16+,19+,20+,21+/m1/s1
InChIKeyCNAYBDWGUZDBPO-MOXZGWPVSA-N
MW407.35 g/mol
LogP4.13
Rot. Bonds2

About (8S,10S,13S,14S,17S)-17-(2-bromoethyl)-17-hydroxy-10,13-dimethyl-1,6,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,3-dione

(8S,10S,13S,14S,17S)-17-(2-bromoethyl)-17-hydroxy-10,13-dimethyl-1,6,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,3-dione (PubChem CID 67914733) has the molecular formula C21H27BrO3 and a molecular weight of 407.35 g/mol. Its IUPAC name is (8S,10S,13S,14S,17S)-17-(2-bromoethyl)-17-hydroxy-10,13-dimethyl-1,6,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,3-dione.

Molecular Properties

Compound Name(8S,10S,13S,14S,17S)-17-(2-bromoethyl)-17-hydroxy-10,13-dimethyl-1,6,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,3-dione
PubChem CID67914733
Molecular FormulaC21H27BrO3
Molecular Weight407.35 g/mol
Exact Mass406.11
IUPAC Name(8S,10S,13S,14S,17S)-17-(2-bromoethyl)-17-hydroxy-10,13-dimethyl-1,6,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,3-dione
SMILESC[C@]12CC(=O)C(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)CCBr
InChIInChI=1S/C21H27BrO3/c1-19-12-18(24)17(23)11-13(19)3-4-14-15(19)5-7-20(2)16(14)6-8-21(20,25)9-10-22/h5,11,14,16,25H,3-4,6-10,12H2,1-2H3/t14-,16+,19+,20+,21+/m1/s1
InChIKeyCNAYBDWGUZDBPO-MOXZGWPVSA-N
XLogP4.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,17S)-17-(2-bromoethyl)-17-hydroxy-10,13-dimethyl-1,6,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,3-dione?
The IUPAC name of (8S,10S,13S,14S,17S)-17-(2-bromoethyl)-17-hydroxy-10,13-dimethyl-1,6,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,3-dione (CID 67914733) is (8S,10S,13S,14S,17S)-17-(2-bromoethyl)-17-hydroxy-10,13-dimethyl-1,6,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,3-dione.
What is the SMILES notation for (8S,10S,13S,14S,17S)-17-(2-bromoethyl)-17-hydroxy-10,13-dimethyl-1,6,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,3-dione?
The canonical SMILES for (8S,10S,13S,14S,17S)-17-(2-bromoethyl)-17-hydroxy-10,13-dimethyl-1,6,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,3-dione is C[C@]12CC(=O)C(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)CCBr.
What is the InChIKey of (8S,10S,13S,14S,17S)-17-(2-bromoethyl)-17-hydroxy-10,13-dimethyl-1,6,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,3-dione?
The InChIKey is CNAYBDWGUZDBPO-MOXZGWPVSA-N. The full InChI is InChI=1S/C21H27BrO3/c1-19-12-18(24)17(23)11-13(19)3-4-14-15(19)5-7-20(2)16(14)6-8-21(20,25)9-10-22/h5,11,14,16,25H,3-4,6-10,12H2,1-2H3/t14-,16+,19+,20+,21+/m1/s1.
What are the key properties of (8S,10S,13S,14S,17S)-17-(2-bromoethyl)-17-hydroxy-10,13-dimethyl-1,6,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,3-dione?
(8S,10S,13S,14S,17S)-17-(2-bromoethyl)-17-hydroxy-10,13-dimethyl-1,6,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,3-dione has a molecular weight of 407.35 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S,17S)-17-(2-bromoethyl)-17-hydroxy-10,13-dimethyl-1,6,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,3-dione is sourced from PubChem (CID 67914733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).