benzoic acid;N-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanamide

C28H33NO5 — CID 70539358

IUPACbenzoic acid;N-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanamide
SMILESCCC(=O)N[C@H]1C(=O)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C.O=C(O)c1ccccc1
InChIInChI=1S/C21H27NO3.C7H6O2/c1-3-19(25)22-20-18(24)11-17-16-6-4-12-10-13(23)5-7-14(12)15(16)8-9-21(17,20)2;8-7(9)6-4-2-1-3-5-6/h5,7,10,15-17,20,23H,3-4,6,8-9,11H2,1-2H3,(H,22,25);1-5H,(H,8,9)/t15-,16-,17+,20+,21+;/m1./s1
InChIKeyHVMLEYIQMRAQJF-OPYOSJLPSA-N
MW463.57 g/mol
LogP4.71
Rot. Bonds3

About benzoic acid;N-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanamide

benzoic acid;N-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanamide (PubChem CID 70539358) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is benzoic acid;N-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanamide.

Molecular Properties

Compound Namebenzoic acid;N-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanamide
PubChem CID70539358
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Namebenzoic acid;N-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanamide
SMILESCCC(=O)N[C@H]1C(=O)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C.O=C(O)c1ccccc1
InChIInChI=1S/C21H27NO3.C7H6O2/c1-3-19(25)22-20-18(24)11-17-16-6-4-12-10-13(23)5-7-14(12)15(16)8-9-21(17,20)2;8-7(9)6-4-2-1-3-5-6/h5,7,10,15-17,20,23H,3-4,6,8-9,11H2,1-2H3,(H,22,25);1-5H,(H,8,9)/t15-,16-,17+,20+,21+;/m1./s1
InChIKeyHVMLEYIQMRAQJF-OPYOSJLPSA-N
XLogP4.71
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzoic acid;N-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;N-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanamide?
The IUPAC name of benzoic acid;N-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanamide (CID 70539358) is benzoic acid;N-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanamide.
What is the SMILES notation for benzoic acid;N-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanamide?
The canonical SMILES for benzoic acid;N-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanamide is CCC(=O)N[C@H]1C(=O)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;N-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanamide?
The InChIKey is HVMLEYIQMRAQJF-OPYOSJLPSA-N. The full InChI is InChI=1S/C21H27NO3.C7H6O2/c1-3-19(25)22-20-18(24)11-17-16-6-4-12-10-13(23)5-7-14(12)15(16)8-9-21(17,20)2;8-7(9)6-4-2-1-3-5-6/h5,7,10,15-17,20,23H,3-4,6,8-9,11H2,1-2H3,(H,22,25);1-5H,(H,8,9)/t15-,16-,17+,20+,21+;/m1./s1.
What are the key properties of benzoic acid;N-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanamide?
benzoic acid;N-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanamide has a molecular weight of 463.57 g/mol, XLogP of 4.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;N-[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanamide is sourced from PubChem (CID 70539358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).