(8S,9S,10R,13R,14S)-3-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

C19H27BrO — CID 154073445

IUPAC(8S,9S,10R,13R,14S)-3-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CC(Br)CC[C@@]43C)[C@@H]1CC(=O)C2
InChIInChI=1S/C19H27BrO/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13,15-17H,4-11H2,1-2H3/t13?,15-,16+,17+,18-,19+/m1/s1
InChIKeyCMWWRNHTVCSRPK-DPKMYYEESA-N
MW351.33 g/mol
LogP5.28
Rot. Bonds

About (8S,9S,10R,13R,14S)-3-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

(8S,9S,10R,13R,14S)-3-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (PubChem CID 154073445) has the molecular formula C19H27BrO and a molecular weight of 351.33 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S)-3-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S)-3-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
PubChem CID154073445
Molecular FormulaC19H27BrO
Molecular Weight351.33 g/mol
Exact Mass350.12
IUPAC Name(8S,9S,10R,13R,14S)-3-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CC(Br)CC[C@@]43C)[C@@H]1CC(=O)C2
InChIInChI=1S/C19H27BrO/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13,15-17H,4-11H2,1-2H3/t13?,15-,16+,17+,18-,19+/m1/s1
InChIKeyCMWWRNHTVCSRPK-DPKMYYEESA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.33
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13R,14S)-3-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one with MolForge

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Related Compounds

(8S,9S,10R,13R,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 154102223
8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one
CID 21028950
(8S,9R,10R,13R,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 57440560
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54474054
(10R,13S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134212723
(3S,10R,13S,17S)-17-bromo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934576
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10778605
(8S,9R,10R,13R,14S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthrene-3,6,16-trione
CID 57440561
(3S,8R,9R,10R,13S,14R,17S)-3-bromo-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 124936233
(3R,10R,13R,17R)-3-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 135060727
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(3S,8S,9S,10R,13S,14S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54476050

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S)-3-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
The IUPAC name of (8S,9S,10R,13R,14S)-3-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (CID 154073445) is (8S,9S,10R,13R,14S)-3-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (8S,9S,10R,13R,14S)-3-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
The canonical SMILES for (8S,9S,10R,13R,14S)-3-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is C[C@]12CC[C@H]3[C@@H](CC=C4CC(Br)CC[C@@]43C)[C@@H]1CC(=O)C2.
What is the InChIKey of (8S,9S,10R,13R,14S)-3-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is CMWWRNHTVCSRPK-DPKMYYEESA-N. The full InChI is InChI=1S/C19H27BrO/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13,15-17H,4-11H2,1-2H3/t13?,15-,16+,17+,18-,19+/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S)-3-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
(8S,9S,10R,13R,14S)-3-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 351.33 g/mol, XLogP of 5.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S)-3-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 154073445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).