(2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

C29H33NO2 — CID 25258382

IUPAC(2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCC[C@@]12CC[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12
InChIInChI=1S/C29H33NO2/c1-3-28-15-16-29(31,24-9-5-4-6-10-24)19-25(28)12-11-22-18-26(13-14-27(22)28)32-20-23-8-7-17-30-21(23)2/h4-10,13-14,17-18,25,31H,3,11-12,15-16,19-20H2,1-2H3/t25-,28-,29-/m1/s1
InChIKeyQAPGDQZHOLUJSE-MOZWKJSSSA-N
MW427.59 g/mol
LogP6.25
Rot. Bonds5

About (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

(2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 25258382) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID25258382
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name(2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCC[C@@]12CC[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12
InChIInChI=1S/C29H33NO2/c1-3-28-15-16-29(31,24-9-5-4-6-10-24)19-25(28)12-11-22-18-26(13-14-27(22)28)32-20-23-8-7-17-30-21(23)2/h4-10,13-14,17-18,25,31H,3,11-12,15-16,19-20H2,1-2H3/t25-,28-,29-/m1/s1
InChIKeyQAPGDQZHOLUJSE-MOZWKJSSSA-N
XLogP6.25
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 25258382) is (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is CC[C@@]12CC[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12.
What is the InChIKey of (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is QAPGDQZHOLUJSE-MOZWKJSSSA-N. The full InChI is InChI=1S/C29H33NO2/c1-3-28-15-16-29(31,24-9-5-4-6-10-24)19-25(28)12-11-22-18-26(13-14-27(22)28)32-20-23-8-7-17-30-21(23)2/h4-10,13-14,17-18,25,31H,3,11-12,15-16,19-20H2,1-2H3/t25-,28-,29-/m1/s1.
What are the key properties of (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 427.59 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 25258382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).