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

C20H25NO3S — CID 10451100

IUPAC(2R,3S,4aR,10aR)-4a-ethyl-3-methyl-2-(1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@](C)(O)[C@@](O)(c3nccs3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C20H25NO3S/c1-3-19-12-18(2,23)20(24,17-21-8-9-25-17)11-14(19)5-4-13-10-15(22)6-7-16(13)19/h6-10,14,22-24H,3-5,11-12H2,1-2H3/t14-,18+,19-,20+/m1/s1
InChIKeyJJKRJVYCNAXILF-YGBSJELFSA-N
MW359.49 g/mol
LogP3.49
Rot. Bonds2

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

(2R,3S,4aR,10aR)-4a-ethyl-3-methyl-2-(1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol (PubChem CID 10451100) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is (2R,3S,4aR,10aR)-4a-ethyl-3-methyl-2-(1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol.

Molecular Properties

Compound Name(2R,3S,4aR,10aR)-4a-ethyl-3-methyl-2-(1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
PubChem CID10451100
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(2R,3S,4aR,10aR)-4a-ethyl-3-methyl-2-(1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@](C)(O)[C@@](O)(c3nccs3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C20H25NO3S/c1-3-19-12-18(2,23)20(24,17-21-8-9-25-17)11-14(19)5-4-13-10-15(22)6-7-16(13)19/h6-10,14,22-24H,3-5,11-12H2,1-2H3/t14-,18+,19-,20+/m1/s1
InChIKeyJJKRJVYCNAXILF-YGBSJELFSA-N
XLogP3.49
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4aR,10aR)-4a-ethyl-3-methyl-2-(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 (2R,3S,4aR,10aR)-4a-ethyl-3-methyl-2-(1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The IUPAC name of (2R,3S,4aR,10aR)-4a-ethyl-3-methyl-2-(1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol (CID 10451100) is (2R,3S,4aR,10aR)-4a-ethyl-3-methyl-2-(1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol.
What is the SMILES notation for (2R,3S,4aR,10aR)-4a-ethyl-3-methyl-2-(1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The canonical SMILES for (2R,3S,4aR,10aR)-4a-ethyl-3-methyl-2-(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)(c3nccs3)C[C@H]1CCc1cc(O)ccc12.
What is the InChIKey of (2R,3S,4aR,10aR)-4a-ethyl-3-methyl-2-(1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The InChIKey is JJKRJVYCNAXILF-YGBSJELFSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-3-19-12-18(2,23)20(24,17-21-8-9-25-17)11-14(19)5-4-13-10-15(22)6-7-16(13)19/h6-10,14,22-24H,3-5,11-12H2,1-2H3/t14-,18+,19-,20+/m1/s1.
What are the key properties of (2R,3S,4aR,10aR)-4a-ethyl-3-methyl-2-(1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
(2R,3S,4aR,10aR)-4a-ethyl-3-methyl-2-(1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol has a molecular weight of 359.49 g/mol, XLogP of 3.49, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4aR,10aR)-4a-ethyl-3-methyl-2-(1,3-thiazol-2-yl)-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol is sourced from PubChem (CID 10451100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).