[(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate

C27H32BrClO4 — CID 88791073

IUPAC[(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate
SMILESC=C1C(=C)[C@@]2(C)C(=CC1=O)C(Cl)=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(OC(=O)CCCBr)C(C)=O
InChIInChI=1S/C27H32BrClO4/c1-15-16(2)26(5)20-8-10-25(4)19(18(20)13-22(29)21(26)14-23(15)31)9-11-27(25,17(3)30)33-24(32)7-6-12-28/h13-14,18-20H,1-2,6-12H2,3-5H3/t18-,19-,20-,25-,26+,27-/m0/s1
InChIKeyFEJZFVPLHKHEGE-TYCUADPVSA-N
MW535.91 g/mol
LogP6.24
Rot. Bonds5

About [(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate

[(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate (PubChem CID 88791073) has the molecular formula C27H32BrClO4 and a molecular weight of 535.91 g/mol. Its IUPAC name is [(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate.

Molecular Properties

Compound Name[(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate
PubChem CID88791073
Molecular FormulaC27H32BrClO4
Molecular Weight535.91 g/mol
Exact Mass534.12
IUPAC Name[(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate
SMILESC=C1C(=C)[C@@]2(C)C(=CC1=O)C(Cl)=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(OC(=O)CCCBr)C(C)=O
InChIInChI=1S/C27H32BrClO4/c1-15-16(2)26(5)20-8-10-25(4)19(18(20)13-22(29)21(26)14-23(15)31)9-11-27(25,17(3)30)33-24(32)7-6-12-28/h13-14,18-20H,1-2,6-12H2,3-5H3/t18-,19-,20-,25-,26+,27-/m0/s1
InChIKeyFEJZFVPLHKHEGE-TYCUADPVSA-N
XLogP6.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.91
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate with MolForge

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Related Compounds

(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 57084919
[(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 57275786
[(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride
CID 88748643
[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-9a,11a-dimethyl-7-oxo-3,3a,3b,8,9,9b,10,11-octahydro-2H-indeno[4,5-h]isoquinolin-1-yl] propanoate
CID 70357412
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 23265655
(17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 2714
[(8S,9R,10R,13S,14R,17S)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124858694
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10135765
(8R,9S,10S,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-10,13-dimethyl-1,2,6-trimethylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 57150944
[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-8,9a,11a-trimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isoquinolin-1-yl] acetate
CID 14306876
[(3R,8S,9R,10R,13S,14S,17R)-17-acetyl-6-chloro-3-hydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11872706
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-3-hydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 3080592

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate?
The IUPAC name of [(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate (CID 88791073) is [(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate.
What is the SMILES notation for [(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate?
The canonical SMILES for [(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate is C=C1C(=C)[C@@]2(C)C(=CC1=O)C(Cl)=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(OC(=O)CCCBr)C(C)=O.
What is the InChIKey of [(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate?
The InChIKey is FEJZFVPLHKHEGE-TYCUADPVSA-N. The full InChI is InChI=1S/C27H32BrClO4/c1-15-16(2)26(5)20-8-10-25(4)19(18(20)13-22(29)21(26)14-23(15)31)9-11-27(25,17(3)30)33-24(32)7-6-12-28/h13-14,18-20H,1-2,6-12H2,3-5H3/t18-,19-,20-,25-,26+,27-/m0/s1.
What are the key properties of [(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate?
[(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate has a molecular weight of 535.91 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate is sourced from PubChem (CID 88791073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).