1-(4b-benzyl-6-benzylidene-7-ethyl-7-hydroxy-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl)-3-hydroxypropan-1-one

C33H36O3 — CID 91093219

IUPAC1-(4b-benzyl-6-benzylidene-7-ethyl-7-hydroxy-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl)-3-hydroxypropan-1-one
SMILESCCC1(O)CC2CCc3cc(C(=O)CCO)ccc3C2(Cc2ccccc2)CC1=Cc1ccccc1
InChIInChI=1S/C33H36O3/c1-2-33(36)23-28-15-13-26-20-27(31(35)17-18-34)14-16-30(26)32(28,21-25-11-7-4-8-12-25)22-29(33)19-24-9-5-3-6-10-24/h3-12,14,16,19-20,28,34,36H,2,13,15,17-18,21-23H2,1H3
InChIKeyQTJBKBYSMGYYHC-UHFFFAOYSA-N
MW480.65 g/mol
LogP6.31
Rot. Bonds7

About 1-(4b-benzyl-6-benzylidene-7-ethyl-7-hydroxy-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl)-3-hydroxypropan-1-one

1-(4b-benzyl-6-benzylidene-7-ethyl-7-hydroxy-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl)-3-hydroxypropan-1-one (PubChem CID 91093219) has the molecular formula C33H36O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is 1-(4b-benzyl-6-benzylidene-7-ethyl-7-hydroxy-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl)-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-(4b-benzyl-6-benzylidene-7-ethyl-7-hydroxy-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl)-3-hydroxypropan-1-one
PubChem CID91093219
Molecular FormulaC33H36O3
Molecular Weight480.65 g/mol
Exact Mass480.27
IUPAC Name1-(4b-benzyl-6-benzylidene-7-ethyl-7-hydroxy-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl)-3-hydroxypropan-1-one
SMILESCCC1(O)CC2CCc3cc(C(=O)CCO)ccc3C2(Cc2ccccc2)CC1=Cc1ccccc1
InChIInChI=1S/C33H36O3/c1-2-33(36)23-28-15-13-26-20-27(31(35)17-18-34)14-16-30(26)32(28,21-25-11-7-4-8-12-25)22-29(33)19-24-9-5-3-6-10-24/h3-12,14,16,19-20,28,34,36H,2,13,15,17-18,21-23H2,1H3
InChIKeyQTJBKBYSMGYYHC-UHFFFAOYSA-N
XLogP6.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid
CID 59243445
(4bR,7S)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid
CID 70919803
4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid
CID 69444648
(4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide
CID 67989229
(2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate
CID 160671235
(2R,4aR,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthren-3-one
CID 159612779
1-[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]ethanone
CID 58742353
1-[(4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 160583185
(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide
CID 68833641
(2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
CID 58742309
(1R,11R,13R)-1-benzyl-13-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595346
1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 147379199

Frequently Asked Questions

What is the IUPAC name of 1-(4b-benzyl-6-benzylidene-7-ethyl-7-hydroxy-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl)-3-hydroxypropan-1-one?
The IUPAC name of 1-(4b-benzyl-6-benzylidene-7-ethyl-7-hydroxy-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl)-3-hydroxypropan-1-one (CID 91093219) is 1-(4b-benzyl-6-benzylidene-7-ethyl-7-hydroxy-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl)-3-hydroxypropan-1-one.
What is the SMILES notation for 1-(4b-benzyl-6-benzylidene-7-ethyl-7-hydroxy-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl)-3-hydroxypropan-1-one?
The canonical SMILES for 1-(4b-benzyl-6-benzylidene-7-ethyl-7-hydroxy-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl)-3-hydroxypropan-1-one is CCC1(O)CC2CCc3cc(C(=O)CCO)ccc3C2(Cc2ccccc2)CC1=Cc1ccccc1.
What is the InChIKey of 1-(4b-benzyl-6-benzylidene-7-ethyl-7-hydroxy-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl)-3-hydroxypropan-1-one?
The InChIKey is QTJBKBYSMGYYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O3/c1-2-33(36)23-28-15-13-26-20-27(31(35)17-18-34)14-16-30(26)32(28,21-25-11-7-4-8-12-25)22-29(33)19-24-9-5-3-6-10-24/h3-12,14,16,19-20,28,34,36H,2,13,15,17-18,21-23H2,1H3.
What are the key properties of 1-(4b-benzyl-6-benzylidene-7-ethyl-7-hydroxy-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl)-3-hydroxypropan-1-one?
1-(4b-benzyl-6-benzylidene-7-ethyl-7-hydroxy-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl)-3-hydroxypropan-1-one has a molecular weight of 480.65 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4b-benzyl-6-benzylidene-7-ethyl-7-hydroxy-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl)-3-hydroxypropan-1-one is sourced from PubChem (CID 91093219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).