16-hydroxy-3,4,15-trimethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one

C20H34NO5+ — CID 163138423

IUPAC16-hydroxy-3,4,15-trimethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one
SMILESCOC1CC2CC[NH+](C)C3C(=O)C4CCC(OC)C(OC)C4C(C1O)C23
InChIInChI=1S/C20H33NO5/c1-21-8-7-10-9-13(25-3)19(23)16-14(10)17(21)18(22)11-5-6-12(24-2)20(26-4)15(11)16/h10-17,19-20,23H,5-9H2,1-4H3/p+1
InChIKeyWTLWUZOIPMPNKU-UHFFFAOYSA-O
MW368.49 g/mol
LogP-0.46
Rot. Bonds3

About 16-hydroxy-3,4,15-trimethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one

16-hydroxy-3,4,15-trimethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one (PubChem CID 163138423) has the molecular formula C20H34NO5+ and a molecular weight of 368.49 g/mol. Its IUPAC name is 16-hydroxy-3,4,15-trimethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one.

Molecular Properties

Compound Name16-hydroxy-3,4,15-trimethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one
PubChem CID163138423
Molecular FormulaC20H34NO5+
Molecular Weight368.49 g/mol
Exact Mass368.24
IUPAC Name16-hydroxy-3,4,15-trimethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one
SMILESCOC1CC2CC[NH+](C)C3C(=O)C4CCC(OC)C(OC)C4C(C1O)C23
InChIInChI=1S/C20H33NO5/c1-21-8-7-10-9-13(25-3)19(23)16-14(10)17(21)18(22)11-5-6-12(24-2)20(26-4)15(11)16/h10-17,19-20,23H,5-9H2,1-4H3/p+1
InChIKeyWTLWUZOIPMPNKU-UHFFFAOYSA-O
XLogP-0.46
TPSA69.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 5-0.46
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
16-hydroxy-3,15-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one
CID 163122501
3-hydroxy-14,15-dimethoxy-10-methyl-8-oxo-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-16-olate
CID 163157769
(1R,2R,3S)-3-methoxycyclobutane-1,2-diol
CID 22814752
2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
CID 163119712
(1S,2R,3S)-3-methoxycyclopentane-1,2-diol
CID 130972133
5-methoxytetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
CID 70849409
(1S,4S,6R,9S)-tetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
CID 124527531
(1R,4R,6S,9R)-tetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
CID 97047562
7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
CID 140633953
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
(1R,4S,6S)-6-methoxybicyclo[2.2.2]octan-2-one
CID 10796965

Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-3,4,15-trimethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one?
The IUPAC name of 16-hydroxy-3,4,15-trimethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one (CID 163138423) is 16-hydroxy-3,4,15-trimethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one.
What is the SMILES notation for 16-hydroxy-3,4,15-trimethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one?
The canonical SMILES for 16-hydroxy-3,4,15-trimethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one is COC1CC2CC[NH+](C)C3C(=O)C4CCC(OC)C(OC)C4C(C1O)C23.
What is the InChIKey of 16-hydroxy-3,4,15-trimethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one?
The InChIKey is WTLWUZOIPMPNKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H33NO5/c1-21-8-7-10-9-13(25-3)19(23)16-14(10)17(21)18(22)11-5-6-12(24-2)20(26-4)15(11)16/h10-17,19-20,23H,5-9H2,1-4H3/p+1.
What are the key properties of 16-hydroxy-3,4,15-trimethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one?
16-hydroxy-3,4,15-trimethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one has a molecular weight of 368.49 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-3,4,15-trimethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-8-one is sourced from PubChem (CID 163138423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).