(1S,4S,5R)-4-hydroxy-5-methoxy-13-methyl-15-oxo-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadecan-8-olate

C19H29NO5 — CID 162808040

IUPAC(1S,4S,5R)-4-hydroxy-5-methoxy-13-methyl-15-oxo-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadecan-8-olate
SMILESCO[C@@]12C[C@]3(CC[C@@H]1O)CC(=O)C1C4C(CC[NH+]1C)CC([O-])C(O2)C43
InChIInChI=1S/C19H28NO5/c1-20-6-4-10-7-11(21)17-15-14(10)16(20)12(22)8-18(15)5-3-13(23)19(9-18,24-2)25-17/h10-11,13-17,23H,3-9H2,1-2H3/q-1/p+1/t10?,11?,13-,14?,15?,16?,17?,18-,19+/m0/s1
InChIKeyZQZRUYJGYYWMNP-WZWRAKHTSA-O
MW351.44 g/mol
LogP-1.50
Rot. Bonds1

About (1S,4S,5R)-4-hydroxy-5-methoxy-13-methyl-15-oxo-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadecan-8-olate

(1S,4S,5R)-4-hydroxy-5-methoxy-13-methyl-15-oxo-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadecan-8-olate (PubChem CID 162808040) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is (1S,4S,5R)-4-hydroxy-5-methoxy-13-methyl-15-oxo-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadecan-8-olate.

Molecular Properties

Compound Name(1S,4S,5R)-4-hydroxy-5-methoxy-13-methyl-15-oxo-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadecan-8-olate
PubChem CID162808040
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name(1S,4S,5R)-4-hydroxy-5-methoxy-13-methyl-15-oxo-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadecan-8-olate
SMILESCO[C@@]12C[C@]3(CC[C@@H]1O)CC(=O)C1C4C(CC[NH+]1C)CC([O-])C(O2)C43
InChIInChI=1S/C19H28NO5/c1-20-6-4-10-7-11(21)17-15-14(10)16(20)12(22)8-18(15)5-3-13(23)19(9-18,24-2)25-17/h10-11,13-17,23H,3-9H2,1-2H3/q-1/p+1/t10?,11?,13-,14?,15?,16?,17?,18-,19+/m0/s1
InChIKeyZQZRUYJGYYWMNP-WZWRAKHTSA-O
XLogP-1.50
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-4-hydroxy-5-methoxy-13-methyl-15-oxo-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadecan-8-olate?
The IUPAC name of (1S,4S,5R)-4-hydroxy-5-methoxy-13-methyl-15-oxo-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadecan-8-olate (CID 162808040) is (1S,4S,5R)-4-hydroxy-5-methoxy-13-methyl-15-oxo-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadecan-8-olate.
What is the SMILES notation for (1S,4S,5R)-4-hydroxy-5-methoxy-13-methyl-15-oxo-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadecan-8-olate?
The canonical SMILES for (1S,4S,5R)-4-hydroxy-5-methoxy-13-methyl-15-oxo-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadecan-8-olate is CO[C@@]12C[C@]3(CC[C@@H]1O)CC(=O)C1C4C(CC[NH+]1C)CC([O-])C(O2)C43.
What is the InChIKey of (1S,4S,5R)-4-hydroxy-5-methoxy-13-methyl-15-oxo-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadecan-8-olate?
The InChIKey is ZQZRUYJGYYWMNP-WZWRAKHTSA-O. The full InChI is InChI=1S/C19H28NO5/c1-20-6-4-10-7-11(21)17-15-14(10)16(20)12(22)8-18(15)5-3-13(23)19(9-18,24-2)25-17/h10-11,13-17,23H,3-9H2,1-2H3/q-1/p+1/t10?,11?,13-,14?,15?,16?,17?,18-,19+/m0/s1.
What are the key properties of (1S,4S,5R)-4-hydroxy-5-methoxy-13-methyl-15-oxo-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadecan-8-olate?
(1S,4S,5R)-4-hydroxy-5-methoxy-13-methyl-15-oxo-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadecan-8-olate has a molecular weight of 351.44 g/mol, XLogP of -1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4-hydroxy-5-methoxy-13-methyl-15-oxo-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadecan-8-olate is sourced from PubChem (CID 162808040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).