(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-azacyclododec-9-ene-2,8-dione

C17H29NO3 — CID 122230004

IUPAC(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-azacyclododec-9-ene-2,8-dione
SMILESCC[C@H]1NC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C\[C@H]1C
InChIInChI=1S/C17H29NO3/c1-6-14-10(2)7-8-15(19)11(3)9-12(4)16(20)13(5)17(21)18-14/h7-8,10-14,16,20H,6,9H2,1-5H3,(H,18,21)/b8-7-/t10-,11-,12+,13-,14-,16+/m1/s1
InChIKeyBCQMGQGLGBKROB-JEBZXFOISA-N
MW295.42 g/mol
LogP2.32
Rot. Bonds1

About (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-azacyclododec-9-ene-2,8-dione

(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-azacyclododec-9-ene-2,8-dione (PubChem CID 122230004) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-azacyclododec-9-ene-2,8-dione.

Molecular Properties

Compound Name(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-azacyclododec-9-ene-2,8-dione
PubChem CID122230004
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-azacyclododec-9-ene-2,8-dione
SMILESCC[C@H]1NC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C\[C@H]1C
InChIInChI=1S/C17H29NO3/c1-6-14-10(2)7-8-15(19)11(3)9-12(4)16(20)13(5)17(21)18-14/h7-8,10-14,16,20H,6,9H2,1-5H3,(H,18,21)/b8-7-/t10-,11-,12+,13-,14-,16+/m1/s1
InChIKeyBCQMGQGLGBKROB-JEBZXFOISA-N
XLogP2.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-azacyclododec-9-ene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-azacyclododec-9-ene-2,8-dione?
The IUPAC name of (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-azacyclododec-9-ene-2,8-dione (CID 122230004) is (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-azacyclododec-9-ene-2,8-dione.
What is the SMILES notation for (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-azacyclododec-9-ene-2,8-dione?
The canonical SMILES for (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-azacyclododec-9-ene-2,8-dione is CC[C@H]1NC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C\[C@H]1C.
What is the InChIKey of (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-azacyclododec-9-ene-2,8-dione?
The InChIKey is BCQMGQGLGBKROB-JEBZXFOISA-N. The full InChI is InChI=1S/C17H29NO3/c1-6-14-10(2)7-8-15(19)11(3)9-12(4)16(20)13(5)17(21)18-14/h7-8,10-14,16,20H,6,9H2,1-5H3,(H,18,21)/b8-7-/t10-,11-,12+,13-,14-,16+/m1/s1.
What are the key properties of (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-azacyclododec-9-ene-2,8-dione?
(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-azacyclododec-9-ene-2,8-dione has a molecular weight of 295.42 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-azacyclododec-9-ene-2,8-dione is sourced from PubChem (CID 122230004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).