2,2-dimethyl-5-(2,3,4-trihydroxybutoxy)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one

C21H21NO6 — CID 77194215

IUPAC2,2-dimethyl-5-(2,3,4-trihydroxybutoxy)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one
SMILESCC1(C)c2cc(OCC(O)C(O)CO)ccc2C(=O)c2c1oc1cnccc21
InChIInChI=1S/C21H21NO6/c1-21(2)14-7-11(27-10-16(25)15(24)9-23)3-4-12(14)19(26)18-13-5-6-22-8-17(13)28-20(18)21/h3-8,15-16,23-25H,9-10H2,1-2H3
InChIKeyVPIZNGDUJJXFEB-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.79
Rot. Bonds5

About 2,2-dimethyl-5-(2,3,4-trihydroxybutoxy)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one

2,2-dimethyl-5-(2,3,4-trihydroxybutoxy)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one (PubChem CID 77194215) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2,3,4-trihydroxybutoxy)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(2,3,4-trihydroxybutoxy)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one
PubChem CID77194215
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name2,2-dimethyl-5-(2,3,4-trihydroxybutoxy)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one
SMILESCC1(C)c2cc(OCC(O)C(O)CO)ccc2C(=O)c2c1oc1cnccc21
InChIInChI=1S/C21H21NO6/c1-21(2)14-7-11(27-10-16(25)15(24)9-23)3-4-12(14)19(26)18-13-5-6-22-8-17(13)28-20(18)21/h3-8,15-16,23-25H,9-10H2,1-2H3
InChIKeyVPIZNGDUJJXFEB-UHFFFAOYSA-N
XLogP1.79
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,2-dimethyl-5-(2,3,4-trihydroxybutoxy)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2,3,4-trihydroxybutoxy)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one?
The IUPAC name of 2,2-dimethyl-5-(2,3,4-trihydroxybutoxy)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one (CID 77194215) is 2,2-dimethyl-5-(2,3,4-trihydroxybutoxy)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one.
What is the SMILES notation for 2,2-dimethyl-5-(2,3,4-trihydroxybutoxy)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one?
The canonical SMILES for 2,2-dimethyl-5-(2,3,4-trihydroxybutoxy)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one is CC1(C)c2cc(OCC(O)C(O)CO)ccc2C(=O)c2c1oc1cnccc21.
What is the InChIKey of 2,2-dimethyl-5-(2,3,4-trihydroxybutoxy)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one?
The InChIKey is VPIZNGDUJJXFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-21(2)14-7-11(27-10-16(25)15(24)9-23)3-4-12(14)19(26)18-13-5-6-22-8-17(13)28-20(18)21/h3-8,15-16,23-25H,9-10H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(2,3,4-trihydroxybutoxy)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one?
2,2-dimethyl-5-(2,3,4-trihydroxybutoxy)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one has a molecular weight of 383.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2,3,4-trihydroxybutoxy)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one is sourced from PubChem (CID 77194215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).