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

C24H30O3 — CID 58742309

IUPAC(2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(Cc3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C24H30O3/c1-3-23-16-22(2,26)24(27,14-17-7-5-4-6-8-17)15-19(23)10-9-18-13-20(25)11-12-21(18)23/h4-8,11-13,19,25-27H,3,9-10,14-16H2,1-2H3/t19-,22-,23-,24+/m1/s1
InChIKeyCOHBRPVKIQZORM-CDIGIKMISA-N
MW366.50 g/mol
LogP4.12
Rot. Bonds3

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

(2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol (PubChem CID 58742309) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is (2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol.

Molecular Properties

Compound Name(2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
PubChem CID58742309
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name(2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(Cc3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C24H30O3/c1-3-23-16-22(2,26)24(27,14-17-7-5-4-6-8-17)15-19(23)10-9-18-13-20(25)11-12-21(18)23/h4-8,11-13,19,25-27H,3,9-10,14-16H2,1-2H3/t19-,22-,23-,24+/m1/s1
InChIKeyCOHBRPVKIQZORM-CDIGIKMISA-N
XLogP4.12
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The IUPAC name of (2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol (CID 58742309) is (2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol.
What is the SMILES notation for (2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The canonical SMILES for (2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol is CC[C@@]12C[C@@](C)(O)[C@](O)(Cc3ccccc3)C[C@H]1CCc1cc(O)ccc12.
What is the InChIKey of (2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The InChIKey is COHBRPVKIQZORM-CDIGIKMISA-N. The full InChI is InChI=1S/C24H30O3/c1-3-23-16-22(2,26)24(27,14-17-7-5-4-6-8-17)15-19(23)10-9-18-13-20(25)11-12-21(18)23/h4-8,11-13,19,25-27H,3,9-10,14-16H2,1-2H3/t19-,22-,23-,24+/m1/s1.
What are the key properties of (2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
(2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol has a molecular weight of 366.50 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol is sourced from PubChem (CID 58742309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).