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

C29H35NO3 — CID 143047577

IUPACN-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
SMILESCC12CCC3c4ccc(O)cc4CCC3C1C(CCCC(=O)NCc1ccccc1)CC2=O
InChIInChI=1S/C29H35NO3/c1-29-15-14-24-23-13-11-22(31)16-20(23)10-12-25(24)28(29)21(17-26(29)32)8-5-9-27(33)30-18-19-6-3-2-4-7-19/h2-4,6-7,11,13,16,21,24-25,28,31H,5,8-10,12,14-15,17-18H2,1H3,(H,30,33)
InChIKeyCWAIJYQLAPXIBY-UHFFFAOYSA-N
MW445.60 g/mol
LogP5.53
Rot. Bonds6

About 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

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 (PubChem CID 143047577) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID143047577
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC NameN-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
SMILESCC12CCC3c4ccc(O)cc4CCC3C1C(CCCC(=O)NCc1ccccc1)CC2=O
InChIInChI=1S/C29H35NO3/c1-29-15-14-24-23-13-11-22(31)16-20(23)10-12-25(24)28(29)21(17-26(29)32)8-5-9-27(33)30-18-19-6-3-2-4-7-19/h2-4,6-7,11,13,16,21,24-25,28,31H,5,8-10,12,14-15,17-18H2,1H3,(H,30,33)
InChIKeyCWAIJYQLAPXIBY-UHFFFAOYSA-N
XLogP5.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 15950278
N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide
CID 11432089
1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea
CID 66623755
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
1-amino-3-[4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea
CID 143047643
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
ethyl 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]butanoate
CID 66624083
[(13S,15R)-13-methyl-17-oxo-15-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 69231902
N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide
CID 11454039
4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide
CID 87181879
N-(1,3-benzodioxol-5-ylmethyl)-4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 15948913
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CCC3c4ccc(O)cc4CCC3C1C(CCCC(=O)NCc1ccccc1)CC2=O.
What is the InChIKey of 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?
The InChIKey is CWAIJYQLAPXIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c1-29-15-14-24-23-13-11-22(31)16-20(23)10-12-25(24)28(29)21(17-26(29)32)8-5-9-27(33)30-18-19-6-3-2-4-7-19/h2-4,6-7,11,13,16,21,24-25,28,31H,5,8-10,12,14-15,17-18H2,1H3,(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 445.60 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143047577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).