(2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol

C20H25NO3S — CID 58742319

IUPAC(2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@H](O)[C@](O)(c3ncc(C)s3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C20H25NO3S/c1-3-19-10-17(23)20(24,18-21-11-12(2)25-18)9-14(19)5-4-13-8-15(22)6-7-16(13)19/h6-8,11,14,17,22-24H,3-5,9-10H2,1-2H3/t14-,17+,19-,20+/m1/s1
InChIKeyRXHSXBZONUIDJC-FPWFTKFVSA-N
MW359.49 g/mol
LogP3.41
Rot. Bonds2

About (2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol

(2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol (PubChem CID 58742319) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is (2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol.

Molecular Properties

Compound Name(2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
PubChem CID58742319
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@H](O)[C@](O)(c3ncc(C)s3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C20H25NO3S/c1-3-19-10-17(23)20(24,18-21-11-12(2)25-18)9-14(19)5-4-13-8-15(22)6-7-16(13)19/h6-8,11,14,17,22-24H,3-5,9-10H2,1-2H3/t14-,17+,19-,20+/m1/s1
InChIKeyRXHSXBZONUIDJC-FPWFTKFVSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol with MolForge

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Related Compounds

(2R,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
CID 68830974
(3S,4aR,10aR)-2-(3-chloro-5-fluorophenyl)-4a-ethyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
CID 142848180
(3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 25258383
(2R,4R,5R,7S)-2-benzyl-13-methyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5-diol;(2R,4R,5R,7S)-2-benzyl-5-phenyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene-4,5,13-triol
CID 159030416
(2S,3S,4aR,10aR)-4a-ethyl-2-methyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol
CID 70996366
(2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one
CID 25258385
(2R,3R,4aR,10aR)-3-amino-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,7-diol
CID 68830964
(3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one
CID 58742307
(2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
CID 58742309
(4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 68580774
(1R,11S,13R,14R)-1-ethyl-13,14-dihydroxy-N-(2-methyl-3-pyridinyl)-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 66549171
(2R,3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol;(2R,3R,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
CID 158477159

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol?
The IUPAC name of (2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol (CID 58742319) is (2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol.
What is the SMILES notation for (2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol?
The canonical SMILES for (2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol is CC[C@@]12C[C@H](O)[C@](O)(c3ncc(C)s3)C[C@H]1CCc1cc(O)ccc12.
What is the InChIKey of (2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol?
The InChIKey is RXHSXBZONUIDJC-FPWFTKFVSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-3-19-10-17(23)20(24,18-21-11-12(2)25-18)9-14(19)5-4-13-8-15(22)6-7-16(13)19/h6-8,11,14,17,22-24H,3-5,9-10H2,1-2H3/t14-,17+,19-,20+/m1/s1.
What are the key properties of (2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol?
(2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol has a molecular weight of 359.49 g/mol, XLogP of 3.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,10aR)-4a-ethyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol is sourced from PubChem (CID 58742319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).