(3R,4S,7R,11S)-11-ethyl-4-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-azacyclotetradecan-2-one

C18H35NO3 — CID 46217349

IUPAC(3R,4S,7R,11S)-11-ethyl-4-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-azacyclotetradecan-2-one
SMILESCC[C@@H]1CCCNC(=O)[C@H]([C@H](C)O)[C@@H](O)CC[C@H](C)CCC1
InChIInChI=1S/C18H35NO3/c1-4-15-8-5-7-13(2)10-11-16(21)17(14(3)20)18(22)19-12-6-9-15/h13-17,20-21H,4-12H2,1-3H3,(H,19,22)/t13-,14+,15+,16+,17-/m1/s1
InChIKeyNXFDKWTVFMOJAI-JSRQGNBESA-N
MW313.48 g/mol
LogP2.87
Rot. Bonds2

About (3R,4S,7R,11S)-11-ethyl-4-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-azacyclotetradecan-2-one

(3R,4S,7R,11S)-11-ethyl-4-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-azacyclotetradecan-2-one (PubChem CID 46217349) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is (3R,4S,7R,11S)-11-ethyl-4-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-azacyclotetradecan-2-one.

Molecular Properties

Compound Name(3R,4S,7R,11S)-11-ethyl-4-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-azacyclotetradecan-2-one
PubChem CID46217349
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name(3R,4S,7R,11S)-11-ethyl-4-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-azacyclotetradecan-2-one
SMILESCC[C@@H]1CCCNC(=O)[C@H]([C@H](C)O)[C@@H](O)CC[C@H](C)CCC1
InChIInChI=1S/C18H35NO3/c1-4-15-8-5-7-13(2)10-11-16(21)17(14(3)20)18(22)19-12-6-9-15/h13-17,20-21H,4-12H2,1-3H3,(H,19,22)/t13-,14+,15+,16+,17-/m1/s1
InChIKeyNXFDKWTVFMOJAI-JSRQGNBESA-N
XLogP2.87
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R,4S,7R,11S)-11-ethyl-4-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-azacyclotetradecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,7R,11S)-11-ethyl-4-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-azacyclotetradecan-2-one?
The IUPAC name of (3R,4S,7R,11S)-11-ethyl-4-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-azacyclotetradecan-2-one (CID 46217349) is (3R,4S,7R,11S)-11-ethyl-4-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-azacyclotetradecan-2-one.
What is the SMILES notation for (3R,4S,7R,11S)-11-ethyl-4-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-azacyclotetradecan-2-one?
The canonical SMILES for (3R,4S,7R,11S)-11-ethyl-4-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-azacyclotetradecan-2-one is CC[C@@H]1CCCNC(=O)[C@H]([C@H](C)O)[C@@H](O)CC[C@H](C)CCC1.
What is the InChIKey of (3R,4S,7R,11S)-11-ethyl-4-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-azacyclotetradecan-2-one?
The InChIKey is NXFDKWTVFMOJAI-JSRQGNBESA-N. The full InChI is InChI=1S/C18H35NO3/c1-4-15-8-5-7-13(2)10-11-16(21)17(14(3)20)18(22)19-12-6-9-15/h13-17,20-21H,4-12H2,1-3H3,(H,19,22)/t13-,14+,15+,16+,17-/m1/s1.
What are the key properties of (3R,4S,7R,11S)-11-ethyl-4-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-azacyclotetradecan-2-one?
(3R,4S,7R,11S)-11-ethyl-4-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-azacyclotetradecan-2-one has a molecular weight of 313.48 g/mol, XLogP of 2.87, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,7R,11S)-11-ethyl-4-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-azacyclotetradecan-2-one is sourced from PubChem (CID 46217349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).