4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide

C26H31ClN2O3 — CID 167036028

IUPAC4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide
SMILESCc1cnc(NC(=O)CCCC2CC(=O)[C@@]3(C)CCC4c5ccc(Cl)cc5CCC4C23)o1
InChIInChI=1S/C26H31ClN2O3/c1-15-14-28-25(32-15)29-23(31)5-3-4-17-13-22(30)26(2)11-10-20-19-9-7-18(27)12-16(19)6-8-21(20)24(17)26/h7,9,12,14,17,20-21,24H,3-6,8,10-11,13H2,1-2H3,(H,28,29,31)/t17?,20?,21?,24?,26-/m1/s1
InChIKeyKJJXMKZFXDBCKV-GOECMERJSA-N
MW455.00 g/mol
LogP6.10
Rot. Bonds5

About 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide

4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide (PubChem CID 167036028) has the molecular formula C26H31ClN2O3 and a molecular weight of 455.00 g/mol. Its IUPAC name is 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide
PubChem CID167036028
Molecular FormulaC26H31ClN2O3
Molecular Weight455.00 g/mol
Exact Mass454.20
IUPAC Name4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide
SMILESCc1cnc(NC(=O)CCCC2CC(=O)[C@@]3(C)CCC4c5ccc(Cl)cc5CCC4C23)o1
InChIInChI=1S/C26H31ClN2O3/c1-15-14-28-25(32-15)29-23(31)5-3-4-17-13-22(30)26(2)11-10-20-19-9-7-18(27)12-16(19)6-8-21(20)24(17)26/h7,9,12,14,17,20-21,24H,3-6,8,10-11,13H2,1-2H3,(H,28,29,31)/t17?,20?,21?,24?,26-/m1/s1
InChIKeyKJJXMKZFXDBCKV-GOECMERJSA-N
XLogP6.10
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide with MolForge

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Related Compounds

4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-cyano-2-pyridinyl)butanamide
CID 154999181
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
N-benzyl-4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 143047577
4-[(15R,18S)-6,18-dimethyl-17-oxo-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 126706662
3-[(13S,15R)-3-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide
CID 137355377
[(8R,9S,13S,14S,15S)-15-[4-(cyclohexylamino)-4-oxobutyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68805048
[(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68806997
3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3,4-oxadiazol-2-yl)propanamide
CID 156790139
N-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide
CID 72627310
3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 144765022
4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 143047695
3-(2-chloro-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)propanamide
CID 123599068

Frequently Asked Questions

What is the IUPAC name of 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide?
The IUPAC name of 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide (CID 167036028) is 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide.
What is the SMILES notation for 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide?
The canonical SMILES for 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide is Cc1cnc(NC(=O)CCCC2CC(=O)[C@@]3(C)CCC4c5ccc(Cl)cc5CCC4C23)o1.
What is the InChIKey of 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide?
The InChIKey is KJJXMKZFXDBCKV-GOECMERJSA-N. The full InChI is InChI=1S/C26H31ClN2O3/c1-15-14-28-25(32-15)29-23(31)5-3-4-17-13-22(30)26(2)11-10-20-19-9-7-18(27)12-16(19)6-8-21(20)24(17)26/h7,9,12,14,17,20-21,24H,3-6,8,10-11,13H2,1-2H3,(H,28,29,31)/t17?,20?,21?,24?,26-/m1/s1.
What are the key properties of 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide?
4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide has a molecular weight of 455.00 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide is sourced from PubChem (CID 167036028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).