7-methyl-10,16-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-11-one

C168H112O24 — CID 139086777

IUPAC7-methyl-10,16-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-11-one
SMILESCc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3
InChIInChI=1S/8C21H14O3/c8*1-12-6-7-15-17-10-16-13(9-18(17)21(22)24-20(15)8-12)11-23-19-5-3-2-4-14(16)19/h8*2-10H,11H2,1H3
InChIKeyPLYLDUWXMFTTOS-UHFFFAOYSA-N
MW2514.72 g/mol
LogP38.51
Rot. Bonds

About 7-methyl-10,16-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-11-one

7-methyl-10,16-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-11-one (PubChem CID 139086777) has the molecular formula C168H112O24 and a molecular weight of 2514.72 g/mol. Its IUPAC name is 7-methyl-10,16-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-11-one.

Molecular Properties

Compound Name7-methyl-10,16-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-11-one
PubChem CID139086777
Molecular FormulaC168H112O24
Molecular Weight2514.72 g/mol
Exact Mass2512.75
IUPAC Name7-methyl-10,16-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-11-one
SMILESCc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3
InChIInChI=1S/8C21H14O3/c8*1-12-6-7-15-17-10-16-13(9-18(17)21(22)24-20(15)8-12)11-23-19-5-3-2-4-14(16)19/h8*2-10H,11H2,1H3
InChIKeyPLYLDUWXMFTTOS-UHFFFAOYSA-N
XLogP38.51
TPSA315.52 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002514.72
LogP ≤ 538.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-10,16-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-11-one?
The IUPAC name of 7-methyl-10,16-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-11-one (CID 139086777) is 7-methyl-10,16-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-11-one.
What is the SMILES notation for 7-methyl-10,16-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-11-one?
The canonical SMILES for 7-methyl-10,16-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-11-one is Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.Cc1ccc2c(c1)oc(=O)c1cc3c(cc12)-c1ccccc1OC3.
What is the InChIKey of 7-methyl-10,16-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-11-one?
The InChIKey is PLYLDUWXMFTTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/8C21H14O3/c8*1-12-6-7-15-17-10-16-13(9-18(17)21(22)24-20(15)8-12)11-23-19-5-3-2-4-14(16)19/h8*2-10H,11H2,1H3.
What are the key properties of 7-methyl-10,16-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-11-one?
7-methyl-10,16-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-11-one has a molecular weight of 2514.72 g/mol, XLogP of 38.51, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-10,16-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-11-one is sourced from PubChem (CID 139086777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).