ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;bis([(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate)

C71H85Cl2NO9 — CID 87753507

IUPACethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;bis([(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate)
SMILESCCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1
InChIInChI=1S/2C27H34O3.C17H17Cl2NO3/c2*1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18;1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19/h2*2-6,17,21-25H,7-16H2,1H3;4-9,20H,3,10H2,1-2H3/t2*21-,22+,23+,24-,25-,27-;/m00./s1
InChIKeyWHQXDWJHDCQXHV-GXSVRNHLSA-N
MW1167.36 g/mol
LogP16.54
Rot. Bonds14

About ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;bis([(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate)

ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;bis([(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate) (PubChem CID 87753507) has the molecular formula C71H85Cl2NO9 and a molecular weight of 1167.36 g/mol. Its IUPAC name is ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;bis([(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate).

Molecular Properties

Compound Nameethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;bis([(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate)
PubChem CID87753507
Molecular FormulaC71H85Cl2NO9
Molecular Weight1167.36 g/mol
Exact Mass1165.56
IUPAC Nameethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;bis([(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate)
SMILESCCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1
InChIInChI=1S/2C27H34O3.C17H17Cl2NO3/c2*1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18;1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19/h2*2-6,17,21-25H,7-16H2,1H3;4-9,20H,3,10H2,1-2H3/t2*21-,22+,23+,24-,25-,27-;/m00./s1
InChIKeyWHQXDWJHDCQXHV-GXSVRNHLSA-N
XLogP16.54
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.36
LogP ≤ 516.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;bis([(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate) with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate;trichlorosilane
CID 175609012
(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) benzoate
CID 5144129
[(8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] decanoate
CID 16759309
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylpentanoate
CID 24848580
CID 70287777
CID 70287777
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid
CID 70153226
ethyl (8R,9S,10R,13R,14R,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 125028465
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole
CID 67561255
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate
CID 4079593
[(8S,9R,13S,14R,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate
CID 3246103
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-hexoxy-2-phenylpropanoate
CID 118646125
acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 24752851

Frequently Asked Questions

What is the IUPAC name of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;bis([(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate)?
The IUPAC name of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;bis([(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate) (CID 87753507) is ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;bis([(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate).
What is the SMILES notation for ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;bis([(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate)?
The canonical SMILES for ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;bis([(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate) is CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1.
What is the InChIKey of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;bis([(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate)?
The InChIKey is WHQXDWJHDCQXHV-GXSVRNHLSA-N. The full InChI is InChI=1S/2C27H34O3.C17H17Cl2NO3/c2*1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18;1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19/h2*2-6,17,21-25H,7-16H2,1H3;4-9,20H,3,10H2,1-2H3/t2*21-,22+,23+,24-,25-,27-;/m00./s1.
What are the key properties of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;bis([(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate)?
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;bis([(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate) has a molecular weight of 1167.36 g/mol, XLogP of 16.54, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;bis([(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate) is sourced from PubChem (CID 87753507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).