(2S,3R,4aR,10aR)-4a-ethyl-3-methyl-2-(4-methyl-1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol

C21H27NO3S — CID 58742301

IUPAC(2S,3R,4aR,10aR)-4a-ethyl-3-methyl-2-(4-methyl-1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3nc(C)cs3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C21H27NO3S/c1-4-20-12-19(3,24)21(25,18-22-13(2)11-26-18)10-15(20)6-5-14-9-16(23)7-8-17(14)20/h7-9,11,15,23-25H,4-6,10,12H2,1-3H3/t15-,19-,20-,21-/m1/s1
InChIKeyWCHUPXDELLGMMP-NMSZZDKCSA-N
MW373.52 g/mol
LogP3.80
Rot. Bonds2

About (2S,3R,4aR,10aR)-4a-ethyl-3-methyl-2-(4-methyl-1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol

(2S,3R,4aR,10aR)-4a-ethyl-3-methyl-2-(4-methyl-1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol (PubChem CID 58742301) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is (2S,3R,4aR,10aR)-4a-ethyl-3-methyl-2-(4-methyl-1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol.

Molecular Properties

Compound Name(2S,3R,4aR,10aR)-4a-ethyl-3-methyl-2-(4-methyl-1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
PubChem CID58742301
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name(2S,3R,4aR,10aR)-4a-ethyl-3-methyl-2-(4-methyl-1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3nc(C)cs3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C21H27NO3S/c1-4-20-12-19(3,24)21(25,18-22-13(2)11-26-18)10-15(20)6-5-14-9-16(23)7-8-17(14)20/h7-9,11,15,23-25H,4-6,10,12H2,1-3H3/t15-,19-,20-,21-/m1/s1
InChIKeyWCHUPXDELLGMMP-NMSZZDKCSA-N
XLogP3.80
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4aR,10aR)-4a-ethyl-3-methyl-2-(4-methyl-1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4aR,10aR)-4a-ethyl-3-methyl-2-(4-methyl-1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The IUPAC name of (2S,3R,4aR,10aR)-4a-ethyl-3-methyl-2-(4-methyl-1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol (CID 58742301) is (2S,3R,4aR,10aR)-4a-ethyl-3-methyl-2-(4-methyl-1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol.
What is the SMILES notation for (2S,3R,4aR,10aR)-4a-ethyl-3-methyl-2-(4-methyl-1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The canonical SMILES for (2S,3R,4aR,10aR)-4a-ethyl-3-methyl-2-(4-methyl-1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol is CC[C@@]12C[C@@](C)(O)[C@](O)(c3nc(C)cs3)C[C@H]1CCc1cc(O)ccc12.
What is the InChIKey of (2S,3R,4aR,10aR)-4a-ethyl-3-methyl-2-(4-methyl-1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The InChIKey is WCHUPXDELLGMMP-NMSZZDKCSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-4-20-12-19(3,24)21(25,18-22-13(2)11-26-18)10-15(20)6-5-14-9-16(23)7-8-17(14)20/h7-9,11,15,23-25H,4-6,10,12H2,1-3H3/t15-,19-,20-,21-/m1/s1.
What are the key properties of (2S,3R,4aR,10aR)-4a-ethyl-3-methyl-2-(4-methyl-1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
(2S,3R,4aR,10aR)-4a-ethyl-3-methyl-2-(4-methyl-1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol has a molecular weight of 373.52 g/mol, XLogP of 3.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4aR,10aR)-4a-ethyl-3-methyl-2-(4-methyl-1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol is sourced from PubChem (CID 58742301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).