17-acetyl-4-bromo-16,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C21H27BrO4 — CID 5176542

IUPAC17-acetyl-4-bromo-16,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)C1(O)C(O)CC2C3CCC4=C(Br)C(=O)C=CC4(C)C3CCC21C
InChIInChI=1S/C21H27BrO4/c1-11(23)21(26)17(25)10-15-12-4-5-14-18(22)16(24)7-8-19(14,2)13(12)6-9-20(15,21)3/h7-8,12-13,15,17,25-26H,4-6,9-10H2,1-3H3
InChIKeyYYWFIVRMMPQXKU-UHFFFAOYSA-N
MW423.35 g/mol
LogP3.31
Rot. Bonds1

About 17-acetyl-4-bromo-16,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

17-acetyl-4-bromo-16,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 5176542) has the molecular formula C21H27BrO4 and a molecular weight of 423.35 g/mol. Its IUPAC name is 17-acetyl-4-bromo-16,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-acetyl-4-bromo-16,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID5176542
Molecular FormulaC21H27BrO4
Molecular Weight423.35 g/mol
Exact Mass422.11
IUPAC Name17-acetyl-4-bromo-16,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)C1(O)C(O)CC2C3CCC4=C(Br)C(=O)C=CC4(C)C3CCC21C
InChIInChI=1S/C21H27BrO4/c1-11(23)21(26)17(25)10-15-12-4-5-14-18(22)16(24)7-8-19(14,2)13(12)6-9-20(15,21)3/h7-8,12-13,15,17,25-26H,4-6,9-10H2,1-3H3
InChIKeyYYWFIVRMMPQXKU-UHFFFAOYSA-N
XLogP3.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10180422
(8R,9S,10R,13S,14S)-17,17-difluoro-16-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 162047823
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 12019719
(8R,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57320392
(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67894315
2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 70386478
(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719
(8R,9S,10R,13S,14S,17S)-4-chloro-10,13,17-trimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 71314774
(10R,13S,17R)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10179354
(3aS,3bR,9aR,9bS,11aS)-6-hydroxy-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione
CID 67742471
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880

Frequently Asked Questions

What is the IUPAC name of 17-acetyl-4-bromo-16,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-acetyl-4-bromo-16,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 5176542) is 17-acetyl-4-bromo-16,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-acetyl-4-bromo-16,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-acetyl-4-bromo-16,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is CC(=O)C1(O)C(O)CC2C3CCC4=C(Br)C(=O)C=CC4(C)C3CCC21C.
What is the InChIKey of 17-acetyl-4-bromo-16,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is YYWFIVRMMPQXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrO4/c1-11(23)21(26)17(25)10-15-12-4-5-14-18(22)16(24)7-8-19(14,2)13(12)6-9-20(15,21)3/h7-8,12-13,15,17,25-26H,4-6,9-10H2,1-3H3.
What are the key properties of 17-acetyl-4-bromo-16,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
17-acetyl-4-bromo-16,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 423.35 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-acetyl-4-bromo-16,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 5176542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).