1-[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]ethanone

C25H30O3 — CID 58742353

IUPAC1-[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]ethanone
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(C(C)=O)ccc12
InChIInChI=1S/C25H30O3/c1-4-24-16-23(3,27)25(28,20-8-6-5-7-9-20)15-21(24)12-10-19-14-18(17(2)26)11-13-22(19)24/h5-9,11,13-14,21,27-28H,4,10,12,15-16H2,1-3H3/t21-,23-,24-,25-/m1/s1
InChIKeyGYYGNVNZAHTJFR-WJNCPCKPSA-N
MW378.51 g/mol
LogP4.53
Rot. Bonds3

About 1-[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]ethanone

1-[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]ethanone (PubChem CID 58742353) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is 1-[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]ethanone
PubChem CID58742353
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name1-[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]ethanone
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(C(C)=O)ccc12
InChIInChI=1S/C25H30O3/c1-4-24-16-23(3,27)25(28,20-8-6-5-7-9-20)15-21(24)12-10-19-14-18(17(2)26)11-13-22(19)24/h5-9,11,13-14,21,27-28H,4,10,12,15-16H2,1-3H3/t21-,23-,24-,25-/m1/s1
InChIKeyGYYGNVNZAHTJFR-WJNCPCKPSA-N
XLogP4.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]ethanone with MolForge

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Related Compounds

(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
2-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]acetic acid
CID 58742371
(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
(2R,3R)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol
CID 142848204
(2R,3R,4aR,10aR)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol
CID 10476693
(2R,3R,4aR,10aR)-3-amino-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,7-diol
CID 68830964
4-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]butanenitrile
CID 10070720
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
sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide
CID 45102226
(2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
CID 58742309
(2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol
CID 58742313
4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid
CID 69444648

Frequently Asked Questions

What is the IUPAC name of 1-[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]ethanone?
The IUPAC name of 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) is 1-[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]ethanone.
What is the SMILES notation for 1-[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]ethanone?
The canonical SMILES for 1-[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]ethanone is CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(C(C)=O)ccc12.
What is the InChIKey of 1-[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]ethanone?
The InChIKey is GYYGNVNZAHTJFR-WJNCPCKPSA-N. The full InChI is InChI=1S/C25H30O3/c1-4-24-16-23(3,27)25(28,20-8-6-5-7-9-20)15-21(24)12-10-19-14-18(17(2)26)11-13-22(19)24/h5-9,11,13-14,21,27-28H,4,10,12,15-16H2,1-3H3/t21-,23-,24-,25-/m1/s1.
What are the key properties of 1-[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]ethanone?
1-[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]ethanone has a molecular weight of 378.51 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]ethanone is sourced from PubChem (CID 58742353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).