2-morpholin-4-ylethyl (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate

C26H41NO4 — CID 22788248

IUPAC2-morpholin-4-ylethyl (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESC[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)OCCN3CCOCC3)CC[C@@H]12
InChIInChI=1S/C26H41NO4/c1-25-9-7-19(28)17-18(25)3-4-20-21-5-6-23(26(21,2)10-8-22(20)25)24(29)31-16-13-27-11-14-30-15-12-27/h18,20-23H,3-17H2,1-2H3/t18-,20-,21-,22-,23+,25-,26-/m0/s1
InChIKeyOGNIGGHAEGOWAF-SOPGZXPBSA-N
MW431.62 g/mol
LogP4.09
Rot. Bonds4

About 2-morpholin-4-ylethyl (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate

2-morpholin-4-ylethyl (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 22788248) has the molecular formula C26H41NO4 and a molecular weight of 431.62 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
PubChem CID22788248
Molecular FormulaC26H41NO4
Molecular Weight431.62 g/mol
Exact Mass431.30
IUPAC Name2-morpholin-4-ylethyl (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESC[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)OCCN3CCOCC3)CC[C@@H]12
InChIInChI=1S/C26H41NO4/c1-25-9-7-19(28)17-18(25)3-4-20-21-5-6-23(26(21,2)10-8-22(20)25)24(29)31-16-13-27-11-14-30-15-12-27/h18,20-23H,3-17H2,1-2H3/t18-,20-,21-,22-,23+,25-,26-/m0/s1
InChIKeyOGNIGGHAEGOWAF-SOPGZXPBSA-N
XLogP4.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-morpholin-4-ylethyl (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 22788248) is 2-morpholin-4-ylethyl (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate is C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)OCCN3CCOCC3)CC[C@@H]12.
What is the InChIKey of 2-morpholin-4-ylethyl (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is OGNIGGHAEGOWAF-SOPGZXPBSA-N. The full InChI is InChI=1S/C26H41NO4/c1-25-9-7-19(28)17-18(25)3-4-20-21-5-6-23(26(21,2)10-8-22(20)25)24(29)31-16-13-27-11-14-30-15-12-27/h18,20-23H,3-17H2,1-2H3/t18-,20-,21-,22-,23+,25-,26-/m0/s1.
What are the key properties of 2-morpholin-4-ylethyl (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate?
2-morpholin-4-ylethyl (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 431.62 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 22788248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).