3-hydroxy-14,15-dimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate

C19H31NO5 — CID 163157769

IUPAC3-hydroxy-14,15-dimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate
SMILESCOC1C([O-])C2C3C(O)CCCC3C(=O)C3C2C(CC[NH+]3C)C1OC
InChIInChI=1S/C19H30NO5/c1-20-8-7-10-13-14(17(23)19(25-3)18(10)24-2)12-9(16(22)15(13)20)5-4-6-11(12)21/h9-15,17-19,21H,4-8H2,1-3H3/q-1/p+1
InChIKeyVUEBGRMFMCHMAU-UHFFFAOYSA-O
MW353.46 g/mol
LogP-1.75
Rot. Bonds2

About 3-hydroxy-14,15-dimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate

3-hydroxy-14,15-dimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate (PubChem CID 163157769) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is 3-hydroxy-14,15-dimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate.

Molecular Properties

Compound Name3-hydroxy-14,15-dimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate
PubChem CID163157769
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Name3-hydroxy-14,15-dimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate
SMILESCOC1C([O-])C2C3C(O)CCCC3C(=O)C3C2C(CC[NH+]3C)C1OC
InChIInChI=1S/C19H30NO5/c1-20-8-7-10-13-14(17(23)19(25-3)18(10)24-2)12-9(16(22)15(13)20)5-4-6-11(12)21/h9-15,17-19,21H,4-8H2,1-3H3/q-1/p+1
InChIKeyVUEBGRMFMCHMAU-UHFFFAOYSA-O
XLogP-1.75
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,5,15-trimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate
CID 163145203
trans-(1R,2R)-2-(3-methoxyazetidin-1-yl)cyclopentan-1-ol
CID 122235780
2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[a]inden-4-one
CID 154595410
(2S)-2-[(1S,2R)-2-hydroxycyclohexyl]cyclohexan-1-one
CID 11830360
(1R,4aR,5S,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,5-diol
CID 11907324
tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937
4-ethyl-2-(2-hydroxycyclopentyl)cyclohexan-1-one
CID 79417052
[(1R,2S,3R,4R,7R,9S,10S,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate
CID 124895330
ethane;2-methoxycyclopentan-1-ol
CID 177178786
ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 14339029
(4bR,10R,10aS)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,10-diol
CID 100936275
4-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one
CID 100958129

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-14,15-dimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate?
The IUPAC name of 3-hydroxy-14,15-dimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate (CID 163157769) is 3-hydroxy-14,15-dimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate.
What is the SMILES notation for 3-hydroxy-14,15-dimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate?
The canonical SMILES for 3-hydroxy-14,15-dimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate is COC1C([O-])C2C3C(O)CCCC3C(=O)C3C2C(CC[NH+]3C)C1OC.
What is the InChIKey of 3-hydroxy-14,15-dimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate?
The InChIKey is VUEBGRMFMCHMAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30NO5/c1-20-8-7-10-13-14(17(23)19(25-3)18(10)24-2)12-9(16(22)15(13)20)5-4-6-11(12)21/h9-15,17-19,21H,4-8H2,1-3H3/q-1/p+1.
What are the key properties of 3-hydroxy-14,15-dimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate?
3-hydroxy-14,15-dimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate has a molecular weight of 353.46 g/mol, XLogP of -1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-14,15-dimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate is sourced from PubChem (CID 163157769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).