(14-acetyloxy-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate

C20H31NO5 — CID 162921888

IUPAC(14-acetyloxy-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate
SMILESCC(=O)OC1CC2C(OC(C)=O)C(C)CC34C1CCCN3CCC(O)C24
InChIInChI=1S/C20H31NO5/c1-11-10-20-15-5-4-7-21(20)8-6-16(24)18(20)14(19(11)26-13(3)23)9-17(15)25-12(2)22/h11,14-19,24H,4-10H2,1-3H3
InChIKeySDMGHZKLXCHNCW-UHFFFAOYSA-N
MW365.47 g/mol
LogP1.74
Rot. Bonds2

About (14-acetyloxy-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate

(14-acetyloxy-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate (PubChem CID 162921888) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is (14-acetyloxy-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate.

Molecular Properties

Compound Name(14-acetyloxy-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate
PubChem CID162921888
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name(14-acetyloxy-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate
SMILESCC(=O)OC1CC2C(OC(C)=O)C(C)CC34C1CCCN3CCC(O)C24
InChIInChI=1S/C20H31NO5/c1-11-10-20-15-5-4-7-21(20)8-6-16(24)18(20)14(19(11)26-13(3)23)9-17(15)25-12(2)22/h11,14-19,24H,4-10H2,1-3H3
InChIKeySDMGHZKLXCHNCW-UHFFFAOYSA-N
XLogP1.74
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (14-acetyloxy-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate?
The IUPAC name of (14-acetyloxy-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate (CID 162921888) is (14-acetyloxy-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate.
What is the SMILES notation for (14-acetyloxy-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate?
The canonical SMILES for (14-acetyloxy-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate is CC(=O)OC1CC2C(OC(C)=O)C(C)CC34C1CCCN3CCC(O)C24.
What is the InChIKey of (14-acetyloxy-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate?
The InChIKey is SDMGHZKLXCHNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5/c1-11-10-20-15-5-4-7-21(20)8-6-16(24)18(20)14(19(11)26-13(3)23)9-17(15)25-12(2)22/h11,14-19,24H,4-10H2,1-3H3.
What are the key properties of (14-acetyloxy-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate?
(14-acetyloxy-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate has a molecular weight of 365.47 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14-acetyloxy-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate is sourced from PubChem (CID 162921888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).