(8R,9S,10R,13S,14S)-2-bromo-4,10,13-trimethyl-7-methylidene-1,2,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C21H27BrO2 — CID 18642037

IUPAC(8R,9S,10R,13S,14S)-2-bromo-4,10,13-trimethyl-7-methylidene-1,2,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1CC2=C(C)C(=O)C(Br)C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C21H27BrO2/c1-11-9-15-12(2)19(24)16(22)10-21(15,4)14-7-8-20(3)13(18(11)14)5-6-17(20)23/h13-14,16,18H,1,5-10H2,2-4H3/t13-,14-,16?,18-,20-,21+/m0/s1
InChIKeyDICOJULAHOFIGY-FLJXWYRWSA-N
MW391.35 g/mol
LogP5.02
Rot. Bonds

About (8R,9S,10R,13S,14S)-2-bromo-4,10,13-trimethyl-7-methylidene-1,2,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-2-bromo-4,10,13-trimethyl-7-methylidene-1,2,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 18642037) has the molecular formula C21H27BrO2 and a molecular weight of 391.35 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-2-bromo-4,10,13-trimethyl-7-methylidene-1,2,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-2-bromo-4,10,13-trimethyl-7-methylidene-1,2,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID18642037
Molecular FormulaC21H27BrO2
Molecular Weight391.35 g/mol
Exact Mass390.12
IUPAC Name(8R,9S,10R,13S,14S)-2-bromo-4,10,13-trimethyl-7-methylidene-1,2,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1CC2=C(C)C(=O)C(Br)C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C21H27BrO2/c1-11-9-15-12(2)19(24)16(22)10-21(15,4)14-7-8-20(3)13(18(11)14)5-6-17(20)23/h13-14,16,18H,1,5-10H2,2-4H3/t13-,14-,16?,18-,20-,21+/m0/s1
InChIKeyDICOJULAHOFIGY-FLJXWYRWSA-N
XLogP5.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,10R,13S,14S)-2,6-dibromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 54570979
(3S,4aS)-3-bromo-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 102121003
(5S,8S,9R,10S,13R,14R)-10,13-dimethyl-3,6-dimethylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 118580249
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 67536381
(8R,9S,10R,13S,14S)-10,13-dimethyl-6,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 57032945
(3R,5S,8R,9S,10R,13S,14S)-3-[(Z)-2-(azetidin-3-yl)ethenyl]-5-hydroxy-10,13-dimethyl-7-methylidene-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 24764810
(3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 24764811
[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-7-methylidene-17-oxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134179533
(3S,5R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11507738
3-hydroxy-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 72988485
(8R,9S,10S,13S,14S)-10,13-dimethyl-7-methylidene-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173128805
(8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one
CID 57041810

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-2-bromo-4,10,13-trimethyl-7-methylidene-1,2,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-2-bromo-4,10,13-trimethyl-7-methylidene-1,2,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 18642037) is (8R,9S,10R,13S,14S)-2-bromo-4,10,13-trimethyl-7-methylidene-1,2,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-2-bromo-4,10,13-trimethyl-7-methylidene-1,2,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-2-bromo-4,10,13-trimethyl-7-methylidene-1,2,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is C=C1CC2=C(C)C(=O)C(Br)C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-2-bromo-4,10,13-trimethyl-7-methylidene-1,2,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is DICOJULAHOFIGY-FLJXWYRWSA-N. The full InChI is InChI=1S/C21H27BrO2/c1-11-9-15-12(2)19(24)16(22)10-21(15,4)14-7-8-20(3)13(18(11)14)5-6-17(20)23/h13-14,16,18H,1,5-10H2,2-4H3/t13-,14-,16?,18-,20-,21+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-2-bromo-4,10,13-trimethyl-7-methylidene-1,2,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-2-bromo-4,10,13-trimethyl-7-methylidene-1,2,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 391.35 g/mol, XLogP of 5.02, 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)-2-bromo-4,10,13-trimethyl-7-methylidene-1,2,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 18642037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).