(4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid

C21H28O5 — CID 162929317

IUPAC(4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
SMILESCOc1c([C@H](C)CO)cc(O)c2c1CC[C@H]1C(C)=C(C(=O)O)CC[C@]21C
InChIInChI=1S/C21H28O5/c1-11(10-22)15-9-17(23)18-14(19(15)26-4)5-6-16-12(2)13(20(24)25)7-8-21(16,18)3/h9,11,16,22-23H,5-8,10H2,1-4H3,(H,24,25)/t11-,16+,21+/m1/s1
InChIKeyOLBWQSWJMYMYAR-DBLBYYFGSA-N
MW360.45 g/mol
LogP3.51
Rot. Bonds4

About (4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid

(4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid (PubChem CID 162929317) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid.

Molecular Properties

Compound Name(4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
PubChem CID162929317
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
SMILESCOc1c([C@H](C)CO)cc(O)c2c1CC[C@H]1C(C)=C(C(=O)O)CC[C@]21C
InChIInChI=1S/C21H28O5/c1-11(10-22)15-9-17(23)18-14(19(15)26-4)5-6-16-12(2)13(20(24)25)7-8-21(16,18)3/h9,11,16,22-23H,5-8,10H2,1-4H3,(H,24,25)/t11-,16+,21+/m1/s1
InChIKeyOLBWQSWJMYMYAR-DBLBYYFGSA-N
XLogP3.51
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid with MolForge

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Related Compounds

(4aS,10aS)-8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
CID 127046339
[(4aS,10aR)-5,8-dimethoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-yl]oxy-trimethylsilane
CID 10453756
(5,8-dimethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanol
CID 19029827
(3bR,9bS)-6-methoxy-9b-methyl-9-phenylmethoxy-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 102027908
(4aR)-5,8-dihydroxy-1-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,4a-dicarboxylic acid
CID 25188658
methyl (4aS,10aS)-7-[(1R)-1-hydroxyethyl]-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate
CID 162953694
2-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-ol
CID 117314688
methyl (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate
CID 163093921
5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one
CID 14313618
6-(1-hydroxypropan-2-yl)-2,3-dimethoxyphenol
CID 117303009
(4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol
CID 162956023
2-(5-chloro-2,3-dimethoxy-4-methylphenyl)propan-1-ol
CID 117363900

Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid?
The IUPAC name of (4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid (CID 162929317) is (4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid.
What is the SMILES notation for (4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid?
The canonical SMILES for (4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid is COc1c([C@H](C)CO)cc(O)c2c1CC[C@H]1C(C)=C(C(=O)O)CC[C@]21C.
What is the InChIKey of (4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid?
The InChIKey is OLBWQSWJMYMYAR-DBLBYYFGSA-N. The full InChI is InChI=1S/C21H28O5/c1-11(10-22)15-9-17(23)18-14(19(15)26-4)5-6-16-12(2)13(20(24)25)7-8-21(16,18)3/h9,11,16,22-23H,5-8,10H2,1-4H3,(H,24,25)/t11-,16+,21+/m1/s1.
What are the key properties of (4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid?
(4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid is sourced from PubChem (CID 162929317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).