3-(16-hydroxy-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide

C26H32N2O4S — CID 146512907

IUPAC3-(16-hydroxy-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCOc1ccc2c(c1)CCC1C2CCC2(C)C(=O)C(O)C(CCC(=O)Nc3ncc(C)s3)C12
InChIInChI=1S/C26H32N2O4S/c1-14-13-27-25(33-14)28-21(29)9-8-20-22-19-6-4-15-12-16(32-3)5-7-17(15)18(19)10-11-26(22,2)24(31)23(20)30/h5,7,12-13,18-20,22-23,30H,4,6,8-11H2,1-3H3,(H,27,28,29)
InChIKeyVKVVTCIFSSINDB-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.50
Rot. Bonds5

About 3-(16-hydroxy-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide

3-(16-hydroxy-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 146512907) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is 3-(16-hydroxy-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(16-hydroxy-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID146512907
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name3-(16-hydroxy-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCOc1ccc2c(c1)CCC1C2CCC2(C)C(=O)C(O)C(CCC(=O)Nc3ncc(C)s3)C12
InChIInChI=1S/C26H32N2O4S/c1-14-13-27-25(33-14)28-21(29)9-8-20-22-19-6-4-15-12-16(32-3)5-7-17(15)18(19)10-11-26(22,2)24(31)23(20)30/h5,7,12-13,18-20,22-23,30H,4,6,8-11H2,1-3H3,(H,27,28,29)
InChIKeyVKVVTCIFSSINDB-UHFFFAOYSA-N
XLogP4.50
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(16-hydroxy-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide with MolForge

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

Launch Full Analysis

Related Compounds

[(13S,15R,17S)-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 86764291
3-(16-methoxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,13(18),14,16-tetraen-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 130316048
[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 153320733
[3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-(dimethylamino)acetate
CID 123522833
sodium;hydride;4-[[(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 175061473
3-[(13S,15R,17S)-3,17-dimethoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 139418054
4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 129073709
4-hydroxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid;methanol
CID 144765025
3-[(13S,15R)-2-iodo-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 90468388
methyl 3,4,5-triacetyloxy-6-[[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
CID 123321167
3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 87055905
3-[(13S,15R,17E)-17-ethoxyimino-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 87055656

Frequently Asked Questions

What is the IUPAC name of 3-(16-hydroxy-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-(16-hydroxy-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide (CID 146512907) is 3-(16-hydroxy-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-(16-hydroxy-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-(16-hydroxy-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide is COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)C(O)C(CCC(=O)Nc3ncc(C)s3)C12.
What is the InChIKey of 3-(16-hydroxy-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is VKVVTCIFSSINDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-14-13-27-25(33-14)28-21(29)9-8-20-22-19-6-4-15-12-16(32-3)5-7-17(15)18(19)10-11-26(22,2)24(31)23(20)30/h5,7,12-13,18-20,22-23,30H,4,6,8-11H2,1-3H3,(H,27,28,29).
What are the key properties of 3-(16-hydroxy-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
3-(16-hydroxy-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 468.62 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(16-hydroxy-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 146512907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).