(8S,10S,13S,14S,17R)-17-acetyl-2-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

C21H27BrO3 — CID 57170584

IUPAC(8S,10S,13S,14S,17R)-17-acetyl-2-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(Br)C[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C21H27BrO3/c1-12(23)21(25)9-7-16-14-5-4-13-10-18(24)17(22)11-19(13,2)15(14)6-8-20(16,21)3/h6,10,14,16-17,25H,4-5,7-9,11H2,1-3H3/t14-,16+,17?,19+,20+,21+/m1/s1
InChIKeyUQXBSPXBGOSUOF-MNBIOBRGSA-N
MW407.35 g/mol
LogP4.13
Rot. Bonds1

About (8S,10S,13S,14S,17R)-17-acetyl-2-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,10S,13S,14S,17R)-17-acetyl-2-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 57170584) has the molecular formula C21H27BrO3 and a molecular weight of 407.35 g/mol. Its IUPAC name is (8S,10S,13S,14S,17R)-17-acetyl-2-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,13S,14S,17R)-17-acetyl-2-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID57170584
Molecular FormulaC21H27BrO3
Molecular Weight407.35 g/mol
Exact Mass406.11
IUPAC Name(8S,10S,13S,14S,17R)-17-acetyl-2-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(Br)C[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C21H27BrO3/c1-12(23)21(25)9-7-16-14-5-4-13-10-18(24)17(22)11-19(13,2)15(14)6-8-20(16,21)3/h6,10,14,16-17,25H,4-5,7-9,11H2,1-3H3/t14-,16+,17?,19+,20+,21+/m1/s1
InChIKeyUQXBSPXBGOSUOF-MNBIOBRGSA-N
XLogP4.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,10S,13S,14S,17R)-17-acetyl-2-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,17R)-17-acetyl-2-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,13S,14S,17R)-17-acetyl-2-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 57170584) is (8S,10S,13S,14S,17R)-17-acetyl-2-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,13S,14S,17R)-17-acetyl-2-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,13S,14S,17R)-17-acetyl-2-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(Br)C[C@]4(C)C3=CC[C@@]21C.
What is the InChIKey of (8S,10S,13S,14S,17R)-17-acetyl-2-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is UQXBSPXBGOSUOF-MNBIOBRGSA-N. The full InChI is InChI=1S/C21H27BrO3/c1-12(23)21(25)9-7-16-14-5-4-13-10-18(24)17(22)11-19(13,2)15(14)6-8-20(16,21)3/h6,10,14,16-17,25H,4-5,7-9,11H2,1-3H3/t14-,16+,17?,19+,20+,21+/m1/s1.
What are the key properties of (8S,10S,13S,14S,17R)-17-acetyl-2-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,10S,13S,14S,17R)-17-acetyl-2-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 407.35 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S,17R)-17-acetyl-2-bromo-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57170584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).