2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylpropanamide

C26H41NO2 — CID 70616695

IUPAC2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H41NO2/c1-6-27(7-2)24(29)17(3)21-10-11-22-20-9-8-18-16-19(28)12-14-25(18,4)23(20)13-15-26(21,22)5/h16-17,20-23H,6-15H2,1-5H3/t17?,20-,21+,22-,23-,25-,26+/m0/s1
InChIKeyLIKVKBAPMMPJCI-UMFRWKOTSA-N
MW399.62 g/mol
LogP5.64
Rot. Bonds4

About 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylpropanamide

2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylpropanamide (PubChem CID 70616695) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylpropanamide
PubChem CID70616695
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H41NO2/c1-6-27(7-2)24(29)17(3)21-10-11-22-20-9-8-18-16-19(28)12-14-25(18,4)23(20)13-15-26(21,22)5/h16-17,20-23H,6-15H2,1-5H3/t17?,20-,21+,22-,23-,25-,26+/m0/s1
InChIKeyLIKVKBAPMMPJCI-UMFRWKOTSA-N
XLogP5.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylpropanamide?
The IUPAC name of 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylpropanamide (CID 70616695) is 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylpropanamide.
What is the SMILES notation for 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylpropanamide?
The canonical SMILES for 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylpropanamide is CCN(CC)C(=O)C(C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylpropanamide?
The InChIKey is LIKVKBAPMMPJCI-UMFRWKOTSA-N. The full InChI is InChI=1S/C26H41NO2/c1-6-27(7-2)24(29)17(3)21-10-11-22-20-9-8-18-16-19(28)12-14-25(18,4)23(20)13-15-26(21,22)5/h16-17,20-23H,6-15H2,1-5H3/t17?,20-,21+,22-,23-,25-,26+/m0/s1.
What are the key properties of 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylpropanamide?
2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylpropanamide has a molecular weight of 399.62 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 70616695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).