(2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

C32H41N3O3 — CID 10186109

IUPAC(2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4noc(CCN5CCC5)n4)cc3CC[C@@H]2C1
InChIInChI=1S/C32H41N3O3/c1-2-14-31(36)15-16-32(21-24-7-4-3-5-8-24)26(22-31)10-9-25-20-27(11-12-28(25)32)37-23-29-33-30(38-34-29)13-19-35-17-6-18-35/h3-5,7-8,11-12,20,26,36H,2,6,9-10,13-19,21-23H2,1H3/t26-,31-,32+/m1/s1
InChIKeyKLHOAFLYFQBRQH-WBKIGWJKSA-N
MW515.70 g/mol
LogP5.65
Rot. Bonds10

About (2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

(2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 10186109) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is (2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID10186109
Molecular FormulaC32H41N3O3
Molecular Weight515.70 g/mol
Exact Mass515.31
IUPAC Name(2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4noc(CCN5CCC5)n4)cc3CC[C@@H]2C1
InChIInChI=1S/C32H41N3O3/c1-2-14-31(36)15-16-32(21-24-7-4-3-5-8-24)26(22-31)10-9-25-20-27(11-12-28(25)32)37-23-29-33-30(38-34-29)13-19-35-17-6-18-35/h3-5,7-8,11-12,20,26,36H,2,6,9-10,13-19,21-23H2,1H3/t26-,31-,32+/m1/s1
InChIKeyKLHOAFLYFQBRQH-WBKIGWJKSA-N
XLogP5.65
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol 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,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 10186109) is (2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is CCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4noc(CCN5CCC5)n4)cc3CC[C@@H]2C1.
What is the InChIKey of (2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is KLHOAFLYFQBRQH-WBKIGWJKSA-N. The full InChI is InChI=1S/C32H41N3O3/c1-2-14-31(36)15-16-32(21-24-7-4-3-5-8-24)26(22-31)10-9-25-20-27(11-12-28(25)32)37-23-29-33-30(38-34-29)13-19-35-17-6-18-35/h3-5,7-8,11-12,20,26,36H,2,6,9-10,13-19,21-23H2,1H3/t26-,31-,32+/m1/s1.
What are the key properties of (2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 515.70 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 10186109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).