15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

C23H19NO7 — CID 155810361

IUPAC15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
SMILESCOc1cc2c3c(n([C@@H]4CCOC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
InChIInChI=1S/C23H19NO7/c1-27-16-5-12-15(8-17(16)28-2)23(26)24(11-3-4-29-9-11)21-13-6-18-19(31-10-30-18)7-14(13)22(25)20(12)21/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m1/s1
InChIKeyXRIVEXDSZASUKU-LLVKDONJSA-N
MW421.41 g/mol
LogP2.92
Rot. Bonds3

About 15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (PubChem CID 155810361) has the molecular formula C23H19NO7 and a molecular weight of 421.41 g/mol. Its IUPAC name is 15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.

Molecular Properties

Compound Name15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
PubChem CID155810361
Molecular FormulaC23H19NO7
Molecular Weight421.41 g/mol
Exact Mass421.12
IUPAC Name15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
SMILESCOc1cc2c3c(n([C@@H]4CCOC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
InChIInChI=1S/C23H19NO7/c1-27-16-5-12-15(8-17(16)28-2)23(26)24(11-3-4-29-9-11)21-13-6-18-19(31-10-30-18)7-14(13)22(25)20(12)21/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m1/s1
InChIKeyXRIVEXDSZASUKU-LLVKDONJSA-N
XLogP2.92
TPSA85.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

Analyze 15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The IUPAC name of 15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (CID 155810361) is 15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.
What is the SMILES notation for 15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The canonical SMILES for 15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is COc1cc2c3c(n([C@@H]4CCOC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2.
What is the InChIKey of 15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The InChIKey is XRIVEXDSZASUKU-LLVKDONJSA-N. The full InChI is InChI=1S/C23H19NO7/c1-27-16-5-12-15(8-17(16)28-2)23(26)24(11-3-4-29-9-11)21-13-6-18-19(31-10-30-18)7-14(13)22(25)20(12)21/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of 15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione has a molecular weight of 421.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is sourced from PubChem (CID 155810361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).