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

C24H37NO2 — CID 70612152

IUPACN,N-diethyl-2-[(8S,9S,10R,13S,14S)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetamide
SMILESCCN(CC)C(=O)C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C24H37NO2/c1-4-25(5-2)22(27)16-24-12-6-7-21(24)19-9-8-17-15-18(26)10-13-23(17,3)20(19)11-14-24/h15,19-21H,4-14,16H2,1-3H3/t19-,20+,21+,23+,24+/m1/s1
InChIKeyYNLJBCXQSDPECN-HFTXWFNKSA-N
MW371.57 g/mol
LogP5.15
Rot. Bonds4

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

N,N-diethyl-2-[(8S,9S,10R,13S,14S)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetamide (PubChem CID 70612152) has the molecular formula C24H37NO2 and a molecular weight of 371.57 g/mol. Its IUPAC name is N,N-diethyl-2-[(8S,9S,10R,13S,14S)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(8S,9S,10R,13S,14S)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetamide
PubChem CID70612152
Molecular FormulaC24H37NO2
Molecular Weight371.57 g/mol
Exact Mass371.28
IUPAC NameN,N-diethyl-2-[(8S,9S,10R,13S,14S)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetamide
SMILESCCN(CC)C(=O)C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C24H37NO2/c1-4-25(5-2)22(27)16-24-12-6-7-21(24)19-9-8-17-15-18(26)10-13-23(17,3)20(19)11-14-24/h15,19-21H,4-14,16H2,1-3H3/t19-,20+,21+,23+,24+/m1/s1
InChIKeyYNLJBCXQSDPECN-HFTXWFNKSA-N
XLogP5.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.57
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(8S,9S,10R,13S,14S)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[(8S,9S,10R,13S,14S)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetamide (CID 70612152) is N,N-diethyl-2-[(8S,9S,10R,13S,14S)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[(8S,9S,10R,13S,14S)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[(8S,9S,10R,13S,14S)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetamide is CCN(CC)C(=O)C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of N,N-diethyl-2-[(8S,9S,10R,13S,14S)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetamide?
The InChIKey is YNLJBCXQSDPECN-HFTXWFNKSA-N. The full InChI is InChI=1S/C24H37NO2/c1-4-25(5-2)22(27)16-24-12-6-7-21(24)19-9-8-17-15-18(26)10-13-23(17,3)20(19)11-14-24/h15,19-21H,4-14,16H2,1-3H3/t19-,20+,21+,23+,24+/m1/s1.
What are the key properties of N,N-diethyl-2-[(8S,9S,10R,13S,14S)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetamide?
N,N-diethyl-2-[(8S,9S,10R,13S,14S)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetamide has a molecular weight of 371.57 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(8S,9S,10R,13S,14S)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetamide is sourced from PubChem (CID 70612152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).