8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol

C22H33NO5 — CID 3848979

IUPAC8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol
SMILESCCN1CC23OC2CC(O)C24C5CC6C(OC)CC(O)(C(CC32)C14)C5C6OC
InChIInChI=1S/C22H33NO5/c1-4-23-9-21-14-6-12-19(23)22(14,15(24)7-16(21)28-21)11-5-10-13(26-2)8-20(12,25)17(11)18(10)27-3/h10-19,24-25H,4-9H2,1-3H3
InChIKeyBSBCHFAQVMPCHU-UHFFFAOYSA-N
MW391.51 g/mol
LogP0.65
Rot. Bonds3

About 8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol

8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol (PubChem CID 3848979) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is 8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol.

Molecular Properties

Compound Name8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol
PubChem CID3848979
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol
SMILESCCN1CC23OC2CC(O)C24C5CC6C(OC)CC(O)(C(CC32)C14)C5C6OC
InChIInChI=1S/C22H33NO5/c1-4-23-9-21-14-6-12-19(23)22(14,15(24)7-16(21)28-21)11-5-10-13(26-2)8-20(12,25)17(11)18(10)27-3/h10-19,24-25H,4-9H2,1-3H3
InChIKeyBSBCHFAQVMPCHU-UHFFFAOYSA-N
XLogP0.65
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol?
The IUPAC name of 8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol (CID 3848979) is 8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol.
What is the SMILES notation for 8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol?
The canonical SMILES for 8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol is CCN1CC23OC2CC(O)C24C5CC6C(OC)CC(O)(C(CC32)C14)C5C6OC.
What is the InChIKey of 8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol?
The InChIKey is BSBCHFAQVMPCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-4-23-9-21-14-6-12-19(23)22(14,15(24)7-16(21)28-21)11-5-10-13(26-2)8-20(12,25)17(11)18(10)27-3/h10-19,24-25H,4-9H2,1-3H3.
What are the key properties of 8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol?
8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol has a molecular weight of 391.51 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-13,15-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,11-diol is sourced from PubChem (CID 3848979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).