[(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate

C26H36Cl2O5 — CID 88609390

IUPAC[(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)CCl)C(C)C[C@H]2[C@@H]3CC(C)C4=CC(=O)CC[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C
InChIInChI=1S/C26H36Cl2O5/c1-6-22(32)33-26(21(31)13-27)15(3)10-18-19-9-14(2)17-11-16(29)7-8-23(17,4)25(19,28)20(30)12-24(18,26)5/h11,14-15,18-20,30H,6-10,12-13H2,1-5H3/t14?,15?,18-,19-,20?,23-,24-,25-,26-/m0/s1
InChIKeyFLDPXWREGNKGRK-FVDZXJQVSA-N
MW499.48 g/mol
LogP4.84
Rot. Bonds4

About [(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate

[(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 88609390) has the molecular formula C26H36Cl2O5 and a molecular weight of 499.48 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID88609390
Molecular FormulaC26H36Cl2O5
Molecular Weight499.48 g/mol
Exact Mass498.19
IUPAC Name[(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)CCl)C(C)C[C@H]2[C@@H]3CC(C)C4=CC(=O)CC[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C
InChIInChI=1S/C26H36Cl2O5/c1-6-22(32)33-26(21(31)13-27)15(3)10-18-19-9-14(2)17-11-16(29)7-8-23(17,4)25(19,28)20(30)12-24(18,26)5/h11,14-15,18-20,30H,6-10,12-13H2,1-5H3/t14?,15?,18-,19-,20?,23-,24-,25-,26-/m0/s1
InChIKeyFLDPXWREGNKGRK-FVDZXJQVSA-N
XLogP4.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate 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

[(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate
CID 88609377
[(8S,9R,10S,13S,14S,17R)-2,9-dichloro-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88689165
[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70363793
[(6S,8S,9R,10S,13S,14S,16S,17R)-9-bromo-17-(2-chloroacetyl)-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-hydroxypropanoate
CID 56636184
[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 57374814
[(8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88756857
[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 87925019
methyl 9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 13066505
[(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-17-(2-chloroacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 12848867
[2-[(8S,9S,10S,13S,14S,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 129010238
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 21700
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 87063840

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 88609390) is [(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@]1(C(=O)CCl)C(C)C[C@H]2[C@@H]3CC(C)C4=CC(=O)CC[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C.
What is the InChIKey of [(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is FLDPXWREGNKGRK-FVDZXJQVSA-N. The full InChI is InChI=1S/C26H36Cl2O5/c1-6-22(32)33-26(21(31)13-27)15(3)10-18-19-9-14(2)17-11-16(29)7-8-23(17,4)25(19,28)20(30)12-24(18,26)5/h11,14-15,18-20,30H,6-10,12-13H2,1-5H3/t14?,15?,18-,19-,20?,23-,24-,25-,26-/m0/s1.
What are the key properties of [(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate?
[(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 499.48 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 88609390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).