[(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethyl] acetate

C26H31BrO3 — CID 24897378

IUPAC[(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)[C@H]1CC[C@]2(C)c3ccc(Br)cc3CC[C@H]2[C@]1(C)CO
InChIInChI=1S/C26H31BrO3/c1-17(29)30-24(18-7-5-4-6-8-18)22-13-14-25(2)21-11-10-20(27)15-19(21)9-12-23(25)26(22,3)16-28/h4-8,10-11,15,22-24,28H,9,12-14,16H2,1-3H3/t22-,23-,24+,25-,26-/m1/s1
InChIKeyZINISSPSUZGUID-WSGIOKLISA-N
MW471.44 g/mol
LogP5.98
Rot. Bonds4

About [(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethyl] acetate

[(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethyl] acetate (PubChem CID 24897378) has the molecular formula C26H31BrO3 and a molecular weight of 471.44 g/mol. Its IUPAC name is [(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethyl] acetate.

Molecular Properties

Compound Name[(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethyl] acetate
PubChem CID24897378
Molecular FormulaC26H31BrO3
Molecular Weight471.44 g/mol
Exact Mass470.15
IUPAC Name[(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)[C@H]1CC[C@]2(C)c3ccc(Br)cc3CC[C@H]2[C@]1(C)CO
InChIInChI=1S/C26H31BrO3/c1-17(29)30-24(18-7-5-4-6-8-18)22-13-14-25(2)21-11-10-20(27)15-19(21)9-12-23(25)26(22,3)16-28/h4-8,10-11,15,22-24,28H,9,12-14,16H2,1-3H3/t22-,23-,24+,25-,26-/m1/s1
InChIKeyZINISSPSUZGUID-WSGIOKLISA-N
XLogP5.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromophenyl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 122195925
(4-bromo-2-fluoro-phenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 70691896
(3-bromophenyl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 122195926
(4-bromophenyl)methyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 162645571
[(4-Bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate
CID 135010883
(2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol
CID 24897376
(2S,4S)-4-[(R)-[(1S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol
CID 135067918
(1S,3aS,3bR,9bS,11aS)-7-bromo-3a,9b-dimethyl-1-phenyl-1,3,3b,4,5,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran
CID 139038691
(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol
CID 139038692
(R)-[(1R,2R,4aR,10aS)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol
CID 139038693
[5-Bromo-2-[(4-fluorophenyl)-hydroxymethyl]phenyl]methyl acetate
CID 10126059
3-Bromo-7-(acetoxymethyl)phenanthrene
CID 15159138

Frequently Asked Questions

What is the IUPAC name of [(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethyl] acetate?
The IUPAC name of [(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethyl] acetate (CID 24897378) is [(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethyl] acetate.
What is the SMILES notation for [(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethyl] acetate?
The canonical SMILES for [(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethyl] acetate is CC(=O)O[C@@H](c1ccccc1)[C@H]1CC[C@]2(C)c3ccc(Br)cc3CC[C@H]2[C@]1(C)CO.
What is the InChIKey of [(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethyl] acetate?
The InChIKey is ZINISSPSUZGUID-WSGIOKLISA-N. The full InChI is InChI=1S/C26H31BrO3/c1-17(29)30-24(18-7-5-4-6-8-18)22-13-14-25(2)21-11-10-20(27)15-19(21)9-12-23(25)26(22,3)16-28/h4-8,10-11,15,22-24,28H,9,12-14,16H2,1-3H3/t22-,23-,24+,25-,26-/m1/s1.
What are the key properties of [(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethyl] acetate?
[(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethyl] acetate has a molecular weight of 471.44 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethyl] acetate is sourced from PubChem (CID 24897378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).