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

C29H33NO3 — CID 25235364

IUPAC(2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol
SMILESCC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12
InChIInChI=1S/C29H33NO3/c1-3-28-18-27(31)29(32,23-9-5-4-6-10-23)17-24(28)12-11-21-16-25(13-14-26(21)28)33-19-22-8-7-15-30-20(22)2/h4-10,13-16,24,27,31-32H,3,11-12,17-19H2,1-2H3/t24-,27+,28-,29-/m1/s1
InChIKeyQMEABTMHWZQTND-AKJWSFQKSA-N
MW443.59 g/mol
LogP5.22
Rot. Bonds5

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

(2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol (PubChem CID 25235364) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol.

Molecular Properties

Compound Name(2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol
PubChem CID25235364
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name(2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol
SMILESCC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12
InChIInChI=1S/C29H33NO3/c1-3-28-18-27(31)29(32,23-9-5-4-6-10-23)17-24(28)12-11-21-16-25(13-14-26(21)28)33-19-22-8-7-15-30-20(22)2/h4-10,13-16,24,27,31-32H,3,11-12,17-19H2,1-2H3/t24-,27+,28-,29-/m1/s1
InChIKeyQMEABTMHWZQTND-AKJWSFQKSA-N
XLogP5.22
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol?
The IUPAC name of (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol (CID 25235364) is (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol.
What is the SMILES notation for (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol?
The canonical SMILES for (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol is CC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12.
What is the InChIKey of (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol?
The InChIKey is QMEABTMHWZQTND-AKJWSFQKSA-N. The full InChI is InChI=1S/C29H33NO3/c1-3-28-18-27(31)29(32,23-9-5-4-6-10-23)17-24(28)12-11-21-16-25(13-14-26(21)28)33-19-22-8-7-15-30-20(22)2/h4-10,13-16,24,27,31-32H,3,11-12,17-19H2,1-2H3/t24-,27+,28-,29-/m1/s1.
What are the key properties of (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol?
(2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol has a molecular weight of 443.59 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol is sourced from PubChem (CID 25235364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).