(2S,3R,4aR,10aR)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol

C22H29NO3S — CID 58742370

IUPAC(2S,3R,4aR,10aR)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3nc(C)c(C)s3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C22H29NO3S/c1-5-21-12-20(4,25)22(26,19-23-13(2)14(3)27-19)11-16(21)7-6-15-10-17(24)8-9-18(15)21/h8-10,16,24-26H,5-7,11-12H2,1-4H3/t16-,20-,21-,22-/m1/s1
InChIKeyZVJKWLWSKVHZMH-XUFNMVPLSA-N
MW387.55 g/mol
LogP4.11
Rot. Bonds2

About (2S,3R,4aR,10aR)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol

(2S,3R,4aR,10aR)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol (PubChem CID 58742370) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is (2S,3R,4aR,10aR)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol.

Molecular Properties

Compound Name(2S,3R,4aR,10aR)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
PubChem CID58742370
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name(2S,3R,4aR,10aR)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3nc(C)c(C)s3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C22H29NO3S/c1-5-21-12-20(4,25)22(26,19-23-13(2)14(3)27-19)11-16(21)7-6-15-10-17(24)8-9-18(15)21/h8-10,16,24-26H,5-7,11-12H2,1-4H3/t16-,20-,21-,22-/m1/s1
InChIKeyZVJKWLWSKVHZMH-XUFNMVPLSA-N
XLogP4.11
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4aR,10aR)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol with MolForge

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Related Compounds

CID 58742385
CID 58742385
CID 10248782
CID 10248782
CID 10451100
CID 10451100
CID 21883223
CID 21883223
CID 21883255
CID 21883255
CID 21883312
CID 21883312
CID 21883316
CID 21883316
CID 21883338
CID 21883338
CID 21883363
CID 21883363
CID 58742301
CID 58742301
CID 58742319
CID 58742319
CID 58742373
CID 58742373

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4aR,10aR)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The IUPAC name of (2S,3R,4aR,10aR)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol (CID 58742370) is (2S,3R,4aR,10aR)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol.
What is the SMILES notation for (2S,3R,4aR,10aR)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The canonical SMILES for (2S,3R,4aR,10aR)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol is CC[C@@]12C[C@@](C)(O)[C@](O)(c3nc(C)c(C)s3)C[C@H]1CCc1cc(O)ccc12.
What is the InChIKey of (2S,3R,4aR,10aR)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The InChIKey is ZVJKWLWSKVHZMH-XUFNMVPLSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-5-21-12-20(4,25)22(26,19-23-13(2)14(3)27-19)11-16(21)7-6-15-10-17(24)8-9-18(15)21/h8-10,16,24-26H,5-7,11-12H2,1-4H3/t16-,20-,21-,22-/m1/s1.
What are the key properties of (2S,3R,4aR,10aR)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
(2S,3R,4aR,10aR)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol has a molecular weight of 387.55 g/mol, XLogP of 4.11, 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)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol is sourced from PubChem (CID 58742370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).