(1S,3aR,3bS,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-phenyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one

C31H35NO3 — CID 91373244

IUPAC(1S,3aR,3bS,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-phenyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
SMILESCN(C)c1ccc(C2C[C@@]3(C)[C@@H](CC[C@@]3(O)c3ccccc3)[C@@H]3OC=C4CC(=O)CCC4=C23)cc1
InChIInChI=1S/C31H35NO3/c1-30-18-26(20-9-11-23(12-10-20)32(2)3)28-25-14-13-24(33)17-21(25)19-35-29(28)27(30)15-16-31(30,34)22-7-5-4-6-8-22/h4-12,19,26-27,29,34H,13-18H2,1-3H3/t26?,27-,29-,30-,31+/m0/s1
InChIKeyPCEOGTOPQXQAMC-WJSBDDNSSA-N
MW469.63 g/mol
LogP5.88
Rot. Bonds3

About (1S,3aR,3bS,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-phenyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one

(1S,3aR,3bS,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-phenyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one (PubChem CID 91373244) has the molecular formula C31H35NO3 and a molecular weight of 469.63 g/mol. Its IUPAC name is (1S,3aR,3bS,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-phenyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one.

Molecular Properties

Compound Name(1S,3aR,3bS,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-phenyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
PubChem CID91373244
Molecular FormulaC31H35NO3
Molecular Weight469.63 g/mol
Exact Mass469.26
IUPAC Name(1S,3aR,3bS,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-phenyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
SMILESCN(C)c1ccc(C2C[C@@]3(C)[C@@H](CC[C@@]3(O)c3ccccc3)[C@@H]3OC=C4CC(=O)CCC4=C23)cc1
InChIInChI=1S/C31H35NO3/c1-30-18-26(20-9-11-23(12-10-20)32(2)3)28-25-14-13-24(33)17-21(25)19-35-29(28)27(30)15-16-31(30,34)22-7-5-4-6-8-22/h4-12,19,26-27,29,34H,13-18H2,1-3H3/t26?,27-,29-,30-,31+/m0/s1
InChIKeyPCEOGTOPQXQAMC-WJSBDDNSSA-N
XLogP5.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
CID 90946757
(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-[2-[2-(trifluoromethyl)phenyl]ethynyl]-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
CID 91038789
(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-1-prop-1-ynyl-10-thiophen-2-yl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
CID 91073135
(11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 91071862
(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-[2-(2-methylphenyl)ethynyl]-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;sulfane
CID 160714104
[(13S,17R)-17-(2-chloroacetyl)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91296286
[(11R,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91106378
(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-[2-(4-methylphenyl)ethynyl]-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;sulfane
CID 160938048
(11R,13S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 59048073
(8S,11R,13S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 138642914
(17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 90393058
2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one
CID 91130815

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,3bS,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-phenyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
The IUPAC name of (1S,3aR,3bS,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-phenyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one (CID 91373244) is (1S,3aR,3bS,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-phenyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one.
What is the SMILES notation for (1S,3aR,3bS,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-phenyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
The canonical SMILES for (1S,3aR,3bS,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-phenyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one is CN(C)c1ccc(C2C[C@@]3(C)[C@@H](CC[C@@]3(O)c3ccccc3)[C@@H]3OC=C4CC(=O)CCC4=C23)cc1.
What is the InChIKey of (1S,3aR,3bS,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-phenyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
The InChIKey is PCEOGTOPQXQAMC-WJSBDDNSSA-N. The full InChI is InChI=1S/C31H35NO3/c1-30-18-26(20-9-11-23(12-10-20)32(2)3)28-25-14-13-24(33)17-21(25)19-35-29(28)27(30)15-16-31(30,34)22-7-5-4-6-8-22/h4-12,19,26-27,29,34H,13-18H2,1-3H3/t26?,27-,29-,30-,31+/m0/s1.
What are the key properties of (1S,3aR,3bS,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-phenyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
(1S,3aR,3bS,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-phenyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one has a molecular weight of 469.63 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,3bS,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-phenyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one is sourced from PubChem (CID 91373244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).