(1S,15S,16R)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaen-15-ol

C19H19NO4 — CID 72705961

IUPAC(1S,15S,16R)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaen-15-ol
SMILESCOc1c2c(cc3c1[nH]c1ccccc13)[C@H]1O[C@H]([C@H]2O)C(C)(C)O1
InChIInChI=1S/C19H19NO4/c1-19(2)17-15(21)13-11(18(23-17)24-19)8-10-9-6-4-5-7-12(9)20-14(10)16(13)22-3/h4-8,15,17-18,20-21H,1-3H3/t15-,17+,18-/m0/s1
InChIKeyQRTQENGZUNMJFG-JQHSSLGASA-N
MW325.36 g/mol
LogP3.57
Rot. Bonds1

About (1S,15S,16R)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaen-15-ol

(1S,15S,16R)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaen-15-ol (PubChem CID 72705961) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (1S,15S,16R)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaen-15-ol.

Molecular Properties

Compound Name(1S,15S,16R)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaen-15-ol
PubChem CID72705961
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(1S,15S,16R)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaen-15-ol
SMILESCOc1c2c(cc3c1[nH]c1ccccc13)[C@H]1O[C@H]([C@H]2O)C(C)(C)O1
InChIInChI=1S/C19H19NO4/c1-19(2)17-15(21)13-11(18(23-17)24-19)8-10-9-6-4-5-7-12(9)20-14(10)16(13)22-3/h4-8,15,17-18,20-21H,1-3H3/t15-,17+,18-/m0/s1
InChIKeyQRTQENGZUNMJFG-JQHSSLGASA-N
XLogP3.57
TPSA63.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,15S,16R)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaen-15-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,15S,16R)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaen-15-ol?
The IUPAC name of (1S,15S,16R)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaen-15-ol (CID 72705961) is (1S,15S,16R)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaen-15-ol.
What is the SMILES notation for (1S,15S,16R)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaen-15-ol?
The canonical SMILES for (1S,15S,16R)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaen-15-ol is COc1c2c(cc3c1[nH]c1ccccc13)[C@H]1O[C@H]([C@H]2O)C(C)(C)O1.
What is the InChIKey of (1S,15S,16R)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaen-15-ol?
The InChIKey is QRTQENGZUNMJFG-JQHSSLGASA-N. The full InChI is InChI=1S/C19H19NO4/c1-19(2)17-15(21)13-11(18(23-17)24-19)8-10-9-6-4-5-7-12(9)20-14(10)16(13)22-3/h4-8,15,17-18,20-21H,1-3H3/t15-,17+,18-/m0/s1.
What are the key properties of (1S,15S,16R)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaen-15-ol?
(1S,15S,16R)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaen-15-ol has a molecular weight of 325.36 g/mol, XLogP of 3.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15S,16R)-13-methoxy-17,17-dimethyl-18,19-dioxa-11-azapentacyclo[14.2.1.02,14.04,12.05,10]nonadeca-2(14),3,5,7,9,12-hexaen-15-ol is sourced from PubChem (CID 72705961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).