4-[4-[2-chloroethyl(propyl)amino]phenyl]butanal;1-[(8S,10R,11S,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone

C38H54ClNO4 — CID 145221614

IUPAC4-[4-[2-chloroethyl(propyl)amino]phenyl]butanal;1-[(8S,10R,11S,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
SMILESC=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1C2C(O)C[C@@]2(C)C1CC[C@@H]2C(=O)COC.CCCN(CCCl)c1ccc(CCCC=O)cc1
InChIInChI=1S/C23H32O3.C15H22ClNO/c1-14-9-10-22(2)15(11-14)5-6-16-17-7-8-18(20(25)13-26-4)23(17,3)12-19(24)21(16)22;1-2-11-17(12-10-16)15-8-6-14(7-9-15)5-3-4-13-18/h9-11,16-19,21,24H,1,5-8,12-13H2,2-4H3;6-9,13H,2-5,10-12H2,1H3/t16-,17?,18+,19?,21?,22-,23-;/m0./s1
InChIKeyZMSNIMWKNCZHBI-SPRFKTHUSA-N
MW624.31 g/mol
LogP7.75
Rot. Bonds12

About 4-[4-[2-chloroethyl(propyl)amino]phenyl]butanal;1-[(8S,10R,11S,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone

4-[4-[2-chloroethyl(propyl)amino]phenyl]butanal;1-[(8S,10R,11S,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone (PubChem CID 145221614) has the molecular formula C38H54ClNO4 and a molecular weight of 624.31 g/mol. Its IUPAC name is 4-[4-[2-chloroethyl(propyl)amino]phenyl]butanal;1-[(8S,10R,11S,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone.

Molecular Properties

Compound Name4-[4-[2-chloroethyl(propyl)amino]phenyl]butanal;1-[(8S,10R,11S,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
PubChem CID145221614
Molecular FormulaC38H54ClNO4
Molecular Weight624.31 g/mol
Exact Mass623.37
IUPAC Name4-[4-[2-chloroethyl(propyl)amino]phenyl]butanal;1-[(8S,10R,11S,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
SMILESC=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1C2C(O)C[C@@]2(C)C1CC[C@@H]2C(=O)COC.CCCN(CCCl)c1ccc(CCCC=O)cc1
InChIInChI=1S/C23H32O3.C15H22ClNO/c1-14-9-10-22(2)15(11-14)5-6-16-17-7-8-18(20(25)13-26-4)23(17,3)12-19(24)21(16)22;1-2-11-17(12-10-16)15-8-6-14(7-9-15)5-3-4-13-18/h9-11,16-19,21,24H,1,5-8,12-13H2,2-4H3;6-9,13H,2-5,10-12H2,1H3/t16-,17?,18+,19?,21?,22-,23-;/m0./s1
InChIKeyZMSNIMWKNCZHBI-SPRFKTHUSA-N
XLogP7.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.31
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[4-[2-chloroethyl(propyl)amino]phenyl]butanal;1-[(8S,10R,11S,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[(8S,10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
CID 145221616
2-hydroxy-1-(11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 143419347
[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 146158504
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-(2-oxoethoxy)acetate
CID 144698507
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate
CID 145477354
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
(8S,9S,10R,13S,14S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154418097
methyl 2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 21124138
3-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanenitrile
CID 141161693
acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 143220841

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-chloroethyl(propyl)amino]phenyl]butanal;1-[(8S,10R,11S,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone?
The IUPAC name of 4-[4-[2-chloroethyl(propyl)amino]phenyl]butanal;1-[(8S,10R,11S,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone (CID 145221614) is 4-[4-[2-chloroethyl(propyl)amino]phenyl]butanal;1-[(8S,10R,11S,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone.
What is the SMILES notation for 4-[4-[2-chloroethyl(propyl)amino]phenyl]butanal;1-[(8S,10R,11S,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone?
The canonical SMILES for 4-[4-[2-chloroethyl(propyl)amino]phenyl]butanal;1-[(8S,10R,11S,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone is C=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1C2C(O)C[C@@]2(C)C1CC[C@@H]2C(=O)COC.CCCN(CCCl)c1ccc(CCCC=O)cc1.
What is the InChIKey of 4-[4-[2-chloroethyl(propyl)amino]phenyl]butanal;1-[(8S,10R,11S,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone?
The InChIKey is ZMSNIMWKNCZHBI-SPRFKTHUSA-N. The full InChI is InChI=1S/C23H32O3.C15H22ClNO/c1-14-9-10-22(2)15(11-14)5-6-16-17-7-8-18(20(25)13-26-4)23(17,3)12-19(24)21(16)22;1-2-11-17(12-10-16)15-8-6-14(7-9-15)5-3-4-13-18/h9-11,16-19,21,24H,1,5-8,12-13H2,2-4H3;6-9,13H,2-5,10-12H2,1H3/t16-,17?,18+,19?,21?,22-,23-;/m0./s1.
What are the key properties of 4-[4-[2-chloroethyl(propyl)amino]phenyl]butanal;1-[(8S,10R,11S,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone?
4-[4-[2-chloroethyl(propyl)amino]phenyl]butanal;1-[(8S,10R,11S,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone has a molecular weight of 624.31 g/mol, XLogP of 7.75, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-chloroethyl(propyl)amino]phenyl]butanal;1-[(8S,10R,11S,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone is sourced from PubChem (CID 145221614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).