4,5,15-trimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate

C20H33NO5 — CID 163145203

IUPAC4,5,15-trimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate
SMILESCOC1CC2C(=O)C3C4C(CC[NH+]3C)CC(OC)C([O-])C4C2CC1OC
InChIInChI=1S/C20H32NO5/c1-21-6-5-10-7-15(26-4)20(23)17-11-8-13(24-2)14(25-3)9-12(11)19(22)18(21)16(10)17/h10-18,20H,5-9H2,1-4H3/q-1/p+1
InChIKeyYNPKJBVYMZHXBC-UHFFFAOYSA-O
MW367.49 g/mol
LogP-1.09
Rot. Bonds3

About 4,5,15-trimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate

4,5,15-trimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate (PubChem CID 163145203) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4,5,15-trimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate.

Molecular Properties

Compound Name4,5,15-trimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate
PubChem CID163145203
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Name4,5,15-trimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate
SMILESCOC1CC2C(=O)C3C4C(CC[NH+]3C)CC(OC)C([O-])C4C2CC1OC
InChIInChI=1S/C20H32NO5/c1-21-6-5-10-7-15(26-4)20(23)17-11-8-13(24-2)14(25-3)9-12(11)19(22)18(21)16(10)17/h10-18,20H,5-9H2,1-4H3/q-1/p+1
InChIKeyYNPKJBVYMZHXBC-UHFFFAOYSA-O
XLogP-1.09
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

16-hydroxy-3,4,15-trimethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one
CID 163138423
3-hydroxy-14,15-dimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate
CID 163157769
(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
(5-acetyloxy-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl) acetate
CID 140504074
2,3,9,10-tetramethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium
CID 163129174
5-methoxybicyclo[2.2.1]heptan-2-one
CID 14020380
5-methoxy-2-azabicyclo[2.2.0]hexan-3-one
CID 13437990
7-[(1S)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate
CID 163167616
7-[(1R)-6,7-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-6-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrimido[2,1-b][1,3]thiazin-9-ium-8-olate
CID 163167614
(2S,11bS)-3-ethyl-9,10-dimethoxy-4-oxo-1,2,3,6,7,7a,8,9,10,11,11a,11b-dodecahydrobenzo[a]quinolizine-2-carboxylic acid
CID 51062041
16-hydroxy-3,15-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one
CID 163122501
(1S,5S,6R,8S,12S,15S,19S,20R,24R)-6,13,20,22,24,26-hexamethoxy-3,10,17-trithiatetracyclo[17.2.2.25,8.212,15]heptacosane
CID 138752565

Frequently Asked Questions

What is the IUPAC name of 4,5,15-trimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate?
The IUPAC name of 4,5,15-trimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate (CID 163145203) is 4,5,15-trimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate.
What is the SMILES notation for 4,5,15-trimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate?
The canonical SMILES for 4,5,15-trimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate is COC1CC2C(=O)C3C4C(CC[NH+]3C)CC(OC)C([O-])C4C2CC1OC.
What is the InChIKey of 4,5,15-trimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate?
The InChIKey is YNPKJBVYMZHXBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H32NO5/c1-21-6-5-10-7-15(26-4)20(23)17-11-8-13(24-2)14(25-3)9-12(11)19(22)18(21)16(10)17/h10-18,20H,5-9H2,1-4H3/q-1/p+1.
What are the key properties of 4,5,15-trimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate?
4,5,15-trimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate has a molecular weight of 367.49 g/mol, XLogP of -1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,15-trimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate is sourced from PubChem (CID 163145203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).