methyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate

C22H27BrO4 — CID 99568508

IUPACmethyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate
SMILESCOC(=O)/C=C1/CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](Br)C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C22H27BrO4/c1-21-11-18(25)20-14(15(21)7-5-13(21)9-19(26)27-3)6-4-12-8-17(24)16(23)10-22(12,20)2/h8-9,14-16,20H,4-7,10-11H2,1-3H3/b13-9-/t14-,15-,16+,20+,21+,22-/m0/s1
InChIKeyVGARIQOMXRAOII-ZQFJQVEXSA-N
MW435.36 g/mol
LogP4.17
Rot. Bonds1

About methyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate

methyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate (PubChem CID 99568508) has the molecular formula C22H27BrO4 and a molecular weight of 435.36 g/mol. Its IUPAC name is methyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate
PubChem CID99568508
Molecular FormulaC22H27BrO4
Molecular Weight435.36 g/mol
Exact Mass434.11
IUPAC Namemethyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate
SMILESCOC(=O)/C=C1/CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](Br)C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C22H27BrO4/c1-21-11-18(25)20-14(15(21)7-5-13(21)9-19(26)27-3)6-4-12-8-17(24)16(23)10-22(12,20)2/h8-9,14-16,20H,4-7,10-11H2,1-3H3/b13-9-/t14-,15-,16+,20+,21+,22-/m0/s1
InChIKeyVGARIQOMXRAOII-ZQFJQVEXSA-N
XLogP4.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E)-2-(2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene)acetate
CID 5354401
methyl (2Z)-2-(2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene)acetate
CID 6385100
methyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate
CID 125035786
2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid
CID 70578945
[(2E)-2-[(8R,9R,10S,13R,14R)-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl] acetate
CID 125036267
(2R,8S,9S,10R,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 161411173
(8R,9S,10R,13S,14R)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
CID 721865
methyl (2Z)-2-[(1'S,2'R,7'R,9'S,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane]-15'-ylidene]acetate
CID 134990529
(10R,13S,17Z)-10,13-dimethyl-17-(1-tripropylsilyloxyethylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 134922449
(8S,9R,10R,13S,14S)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67120977
2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 6713773
(2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 101378166

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate (CID 99568508) is methyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate is COC(=O)/C=C1/CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](Br)C[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of methyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate?
The InChIKey is VGARIQOMXRAOII-ZQFJQVEXSA-N. The full InChI is InChI=1S/C22H27BrO4/c1-21-11-18(25)20-14(15(21)7-5-13(21)9-19(26)27-3)6-4-12-8-17(24)16(23)10-22(12,20)2/h8-9,14-16,20H,4-7,10-11H2,1-3H3/b13-9-/t14-,15-,16+,20+,21+,22-/m0/s1.
What are the key properties of methyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate?
methyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate has a molecular weight of 435.36 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate is sourced from PubChem (CID 99568508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).