16-methoxy-13-(16-methoxy-4-oxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene

C37H30N2O5 — CID 171346342

IUPAC16-methoxy-13-(16-methoxy-4-oxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene
SMILESCOc1ccc2c(c1)c(-c1c3c4c(cc5c(c4c4ccc(OC)cc14)OCO5)CCN3)c1c3c(cc4c(c32)COC4)CCN1
InChIInChI=1S/C37H30N2O5/c1-40-21-3-5-23-25(13-21)32(35-29-18(7-9-38-35)11-20-15-42-16-27(20)31(23)29)33-26-14-22(41-2)4-6-24(26)34-30-19(8-10-39-36(30)33)12-28-37(34)44-17-43-28/h3-6,11-14,38-39H,7-10,15-17H2,1-2H3
InChIKeyOUYFRDAYROYPFT-UHFFFAOYSA-N
MW582.66 g/mol
LogP7.68
Rot. Bonds3

About 16-methoxy-13-(16-methoxy-4-oxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene

16-methoxy-13-(16-methoxy-4-oxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene (PubChem CID 171346342) has the molecular formula C37H30N2O5 and a molecular weight of 582.66 g/mol. Its IUPAC name is 16-methoxy-13-(16-methoxy-4-oxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene.

Molecular Properties

Compound Name16-methoxy-13-(16-methoxy-4-oxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene
PubChem CID171346342
Molecular FormulaC37H30N2O5
Molecular Weight582.66 g/mol
Exact Mass582.22
IUPAC Name16-methoxy-13-(16-methoxy-4-oxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene
SMILESCOc1ccc2c(c1)c(-c1c3c4c(cc5c(c4c4ccc(OC)cc14)OCO5)CCN3)c1c3c(cc4c(c32)COC4)CCN1
InChIInChI=1S/C37H30N2O5/c1-40-21-3-5-23-25(13-21)32(35-29-18(7-9-38-35)11-20-15-42-16-27(20)31(23)29)33-26-14-22(41-2)4-6-24(26)34-30-19(8-10-39-36(30)33)12-28-37(34)44-17-43-28/h3-6,11-14,38-39H,7-10,15-17H2,1-2H3
InChIKeyOUYFRDAYROYPFT-UHFFFAOYSA-N
XLogP7.68
TPSA70.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-methoxy-13-(16-methoxy-4-oxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-methoxy-13-(16-methoxy-4-oxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene?
The IUPAC name of 16-methoxy-13-(16-methoxy-4-oxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene (CID 171346342) is 16-methoxy-13-(16-methoxy-4-oxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene.
What is the SMILES notation for 16-methoxy-13-(16-methoxy-4-oxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene?
The canonical SMILES for 16-methoxy-13-(16-methoxy-4-oxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene is COc1ccc2c(c1)c(-c1c3c4c(cc5c(c4c4ccc(OC)cc14)OCO5)CCN3)c1c3c(cc4c(c32)COC4)CCN1.
What is the InChIKey of 16-methoxy-13-(16-methoxy-4-oxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene?
The InChIKey is OUYFRDAYROYPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O5/c1-40-21-3-5-23-25(13-21)32(35-29-18(7-9-38-35)11-20-15-42-16-27(20)31(23)29)33-26-14-22(41-2)4-6-24(26)34-30-19(8-10-39-36(30)33)12-28-37(34)44-17-43-28/h3-6,11-14,38-39H,7-10,15-17H2,1-2H3.
What are the key properties of 16-methoxy-13-(16-methoxy-4-oxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene?
16-methoxy-13-(16-methoxy-4-oxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene has a molecular weight of 582.66 g/mol, XLogP of 7.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methoxy-13-(16-methoxy-4-oxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene is sourced from PubChem (CID 171346342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).