(16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.04,9.015,23.016,20]pentacosa-1(25),3(12),4,6,8,10,14,23-octaene-2,18-dione

C25H21NO6 — CID 11590069

IUPAC(16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.04,9.015,23.016,20]pentacosa-1(25),3(12),4,6,8,10,14,23-octaene-2,18-dione
SMILESCOc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@H]1OC(=O)O[C@H]1C(C)(C)O2
InChIInChI=1S/C25H21NO6/c1-25(2)23-22(30-24(28)31-23)19-16(32-25)11-15(29-4)18-20(19)26(3)14-10-9-12-7-5-6-8-13(12)17(14)21(18)27/h5-11,22-23H,1-4H3/t22-,23-/m1/s1
InChIKeyJIAHDBKZTBQBDM-DHIUTWEWSA-N
MW431.44 g/mol
LogP4.60
Rot. Bonds1

About (16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.04,9.015,23.016,20]pentacosa-1(25),3(12),4,6,8,10,14,23-octaene-2,18-dione

(16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.04,9.015,23.016,20]pentacosa-1(25),3(12),4,6,8,10,14,23-octaene-2,18-dione (PubChem CID 11590069) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is (16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.04,9.015,23.016,20]pentacosa-1(25),3(12),4,6,8,10,14,23-octaene-2,18-dione.

Molecular Properties

Compound Name(16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.04,9.015,23.016,20]pentacosa-1(25),3(12),4,6,8,10,14,23-octaene-2,18-dione
PubChem CID11590069
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name(16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.04,9.015,23.016,20]pentacosa-1(25),3(12),4,6,8,10,14,23-octaene-2,18-dione
SMILESCOc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@H]1OC(=O)O[C@H]1C(C)(C)O2
InChIInChI=1S/C25H21NO6/c1-25(2)23-22(30-24(28)31-23)19-16(32-25)11-15(29-4)18-20(19)26(3)14-10-9-12-7-5-6-8-13(12)17(14)21(18)27/h5-11,22-23H,1-4H3/t22-,23-/m1/s1
InChIKeyJIAHDBKZTBQBDM-DHIUTWEWSA-N
XLogP4.60
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.04,9.015,23.016,20]pentacosa-1(25),3(12),4,6,8,10,14,23-octaene-2,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.04,9.015,23.016,20]pentacosa-1(25),3(12),4,6,8,10,14,23-octaene-2,18-dione?
The IUPAC name of (16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.04,9.015,23.016,20]pentacosa-1(25),3(12),4,6,8,10,14,23-octaene-2,18-dione (CID 11590069) is (16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.04,9.015,23.016,20]pentacosa-1(25),3(12),4,6,8,10,14,23-octaene-2,18-dione.
What is the SMILES notation for (16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.04,9.015,23.016,20]pentacosa-1(25),3(12),4,6,8,10,14,23-octaene-2,18-dione?
The canonical SMILES for (16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.04,9.015,23.016,20]pentacosa-1(25),3(12),4,6,8,10,14,23-octaene-2,18-dione is COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@H]1OC(=O)O[C@H]1C(C)(C)O2.
What is the InChIKey of (16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.04,9.015,23.016,20]pentacosa-1(25),3(12),4,6,8,10,14,23-octaene-2,18-dione?
The InChIKey is JIAHDBKZTBQBDM-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H21NO6/c1-25(2)23-22(30-24(28)31-23)19-16(32-25)11-15(29-4)18-20(19)26(3)14-10-9-12-7-5-6-8-13(12)17(14)21(18)27/h5-11,22-23H,1-4H3/t22-,23-/m1/s1.
What are the key properties of (16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.04,9.015,23.016,20]pentacosa-1(25),3(12),4,6,8,10,14,23-octaene-2,18-dione?
(16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.04,9.015,23.016,20]pentacosa-1(25),3(12),4,6,8,10,14,23-octaene-2,18-dione has a molecular weight of 431.44 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.04,9.015,23.016,20]pentacosa-1(25),3(12),4,6,8,10,14,23-octaene-2,18-dione is sourced from PubChem (CID 11590069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).