N,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide

C24H33NO3 — CID 53322480

IUPACN,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide
SMILESCCN(CC)C(=O)CC1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C24H33NO3/c1-4-25(5-2)22(27)14-16-13-21-20-8-6-15-12-17(26)7-9-18(15)19(20)10-11-24(21,3)23(16)28/h7,9,12,16,19-21,26H,4-6,8,10-11,13-14H2,1-3H3/t16?,19-,20-,21+,24+/m1/s1
InChIKeyNUYXZZNRVPOMFS-FDHCNUOYSA-N
MW383.53 g/mol
LogP4.30
Rot. Bonds4

About N,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide

N,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide (PubChem CID 53322480) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is N,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide
PubChem CID53322480
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC NameN,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide
SMILESCCN(CC)C(=O)CC1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C24H33NO3/c1-4-25(5-2)22(27)14-16-13-21-20-8-6-15-12-17(26)7-9-18(15)19(20)10-11-24(21,3)23(16)28/h7,9,12,16,19-21,26H,4-6,8,10-11,13-14H2,1-3H3/t16?,19-,20-,21+,24+/m1/s1
InChIKeyNUYXZZNRVPOMFS-FDHCNUOYSA-N
XLogP4.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide with MolForge

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Related Compounds

2-[(8R,9S,13S,14S,16R)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-methylacetamide
CID 11244755
ethyl 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-2-oxoacetate
CID 90930207
methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
CID 58621961
2-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)acetamide
CID 142945036
[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino] 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate
CID 58622071
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
ethyl 2-[(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanoate
CID 91339954
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(13S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 54077296
(8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 22967916
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
11-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(2-pyridin-2-ylethyl)undecanamide
CID 91038491

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide (CID 53322480) is N,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide is CCN(CC)C(=O)CC1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O.
What is the InChIKey of N,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide?
The InChIKey is NUYXZZNRVPOMFS-FDHCNUOYSA-N. The full InChI is InChI=1S/C24H33NO3/c1-4-25(5-2)22(27)14-16-13-21-20-8-6-15-12-17(26)7-9-18(15)19(20)10-11-24(21,3)23(16)28/h7,9,12,16,19-21,26H,4-6,8,10-11,13-14H2,1-3H3/t16?,19-,20-,21+,24+/m1/s1.
What are the key properties of N,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide?
N,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide has a molecular weight of 383.53 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide is sourced from PubChem (CID 53322480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).