3-[3-hydroxy-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]-1-piperidin-1-ylpropan-1-one

C28H35NO3 — CID 66652661

IUPAC3-[3-hydroxy-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]-1-piperidin-1-ylpropan-1-one
SMILESO=C(CCc1cc2c(cc1O)C1CCCCC1C(c1ccc(O)cc1)C2)N1CCCCC1
InChIInChI=1S/C28H35NO3/c30-22-11-8-19(9-12-22)25-17-21-16-20(10-13-28(32)29-14-4-1-5-15-29)27(31)18-26(21)24-7-3-2-6-23(24)25/h8-9,11-12,16,18,23-25,30-31H,1-7,10,13-15,17H2
InChIKeyYGCDKCXLJWORGN-UHFFFAOYSA-N
MW433.59 g/mol
LogP5.66
Rot. Bonds4

About 3-[3-hydroxy-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]-1-piperidin-1-ylpropan-1-one

3-[3-hydroxy-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 66652661) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is 3-[3-hydroxy-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[3-hydroxy-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID66652661
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name3-[3-hydroxy-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]-1-piperidin-1-ylpropan-1-one
SMILESO=C(CCc1cc2c(cc1O)C1CCCCC1C(c1ccc(O)cc1)C2)N1CCCCC1
InChIInChI=1S/C28H35NO3/c30-22-11-8-19(9-12-22)25-17-21-16-20(10-13-28(32)29-14-4-1-5-15-29)27(31)18-26(21)24-7-3-2-6-23(24)25/h8-9,11-12,16,18,23-25,30-31H,1-7,10,13-15,17H2
InChIKeyYGCDKCXLJWORGN-UHFFFAOYSA-N
XLogP5.66
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3-hydroxy-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]-1-piperidin-1-ylpropan-1-one 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 3-[3-hydroxy-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[3-hydroxy-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]-1-piperidin-1-ylpropan-1-one (CID 66652661) is 3-[3-hydroxy-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[3-hydroxy-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[3-hydroxy-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]-1-piperidin-1-ylpropan-1-one is O=C(CCc1cc2c(cc1O)C1CCCCC1C(c1ccc(O)cc1)C2)N1CCCCC1.
What is the InChIKey of 3-[3-hydroxy-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is YGCDKCXLJWORGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3/c30-22-11-8-19(9-12-22)25-17-21-16-20(10-13-28(32)29-14-4-1-5-15-29)27(31)18-26(21)24-7-3-2-6-23(24)25/h8-9,11-12,16,18,23-25,30-31H,1-7,10,13-15,17H2.
What are the key properties of 3-[3-hydroxy-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]-1-piperidin-1-ylpropan-1-one?
3-[3-hydroxy-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 433.59 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 66652661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).