(13S)-17-methoxy-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaen-16-ol

C19H19NO4 — CID 71109897

IUPAC(13S)-17-methoxy-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaen-16-ol
SMILESCOc1cc2c(cc1O)[C@@H]1Cc3cc4c(cc3CN1CC2)OCO4
InChIInChI=1S/C19H19NO4/c1-22-17-5-11-2-3-20-9-13-7-19-18(23-10-24-19)6-12(13)4-15(20)14(11)8-16(17)21/h5-8,15,21H,2-4,9-10H2,1H3/t15-/m0/s1
InChIKeyCIEGYDLRUMZWQS-HNNXBMFYSA-N
MW325.36 g/mol
LogP2.79
Rot. Bonds1

About (13S)-17-methoxy-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaen-16-ol

(13S)-17-methoxy-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaen-16-ol (PubChem CID 71109897) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (13S)-17-methoxy-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaen-16-ol.

Molecular Properties

Compound Name(13S)-17-methoxy-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaen-16-ol
PubChem CID71109897
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(13S)-17-methoxy-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaen-16-ol
SMILESCOc1cc2c(cc1O)[C@@H]1Cc3cc4c(cc3CN1CC2)OCO4
InChIInChI=1S/C19H19NO4/c1-22-17-5-11-2-3-20-9-13-7-19-18(23-10-24-19)6-12(13)4-15(20)14(11)8-16(17)21/h5-8,15,21H,2-4,9-10H2,1H3/t15-/m0/s1
InChIKeyCIEGYDLRUMZWQS-HNNXBMFYSA-N
XLogP2.79
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (13S)-17-methoxy-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaen-16-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S)-17-methoxy-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaen-16-ol?
The IUPAC name of (13S)-17-methoxy-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaen-16-ol (CID 71109897) is (13S)-17-methoxy-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaen-16-ol.
What is the SMILES notation for (13S)-17-methoxy-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaen-16-ol?
The canonical SMILES for (13S)-17-methoxy-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaen-16-ol is COc1cc2c(cc1O)[C@@H]1Cc3cc4c(cc3CN1CC2)OCO4.
What is the InChIKey of (13S)-17-methoxy-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaen-16-ol?
The InChIKey is CIEGYDLRUMZWQS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-22-17-5-11-2-3-20-9-13-7-19-18(23-10-24-19)6-12(13)4-15(20)14(11)8-16(17)21/h5-8,15,21H,2-4,9-10H2,1H3/t15-/m0/s1.
What are the key properties of (13S)-17-methoxy-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaen-16-ol?
(13S)-17-methoxy-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaen-16-ol has a molecular weight of 325.36 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-17-methoxy-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaen-16-ol is sourced from PubChem (CID 71109897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).