(E)-3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one

C30H41NO2 — CID 110176486

IUPAC(E)-3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)cc1
InChIInChI=1S/C30H41NO2/c1-29-17-15-23(32)19-21(29)8-11-24-25-12-13-27(30(25,2)18-16-26(24)29)28(33)14-7-20-5-9-22(10-6-20)31(3)4/h5-10,14,23-27,32H,11-13,15-19H2,1-4H3/b14-7+
InChIKeyXHDMKHYYUFSBIY-VGOFMYFVSA-N
MW447.66 g/mol
LogP6.27
Rot. Bonds4

About (E)-3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one

(E)-3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one (PubChem CID 110176486) has the molecular formula C30H41NO2 and a molecular weight of 447.66 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one
PubChem CID110176486
Molecular FormulaC30H41NO2
Molecular Weight447.66 g/mol
Exact Mass447.31
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)cc1
InChIInChI=1S/C30H41NO2/c1-29-17-15-23(32)19-21(29)8-11-24-25-12-13-27(30(25,2)18-16-26(24)29)28(33)14-7-20-5-9-22(10-6-20)31(3)4/h5-10,14,23-27,32H,11-13,15-19H2,1-4H3/b14-7+
InChIKeyXHDMKHYYUFSBIY-VGOFMYFVSA-N
XLogP6.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one (CID 110176486) is (E)-3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one?
The InChIKey is XHDMKHYYUFSBIY-VGOFMYFVSA-N. The full InChI is InChI=1S/C30H41NO2/c1-29-17-15-23(32)19-21(29)8-11-24-25-12-13-27(30(25,2)18-16-26(24)29)28(33)14-7-20-5-9-22(10-6-20)31(3)4/h5-10,14,23-27,32H,11-13,15-19H2,1-4H3/b14-7+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one has a molecular weight of 447.66 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one is sourced from PubChem (CID 110176486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).