12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione

C21H29NO6 — CID 91139094

IUPAC12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
SMILESCC(C)N(CC1C(=O)OC2CC3(C)OC3C3OC3C3=CC(OC3=O)C21)C(C)C
InChIInChI=1S/C21H29NO6/c1-9(2)22(10(3)4)8-12-15-13-6-11(19(23)25-13)16-17(27-16)18-21(5,28-18)7-14(15)26-20(12)24/h6,9-10,12-18H,7-8H2,1-5H3
InChIKeyWWPYFAKNDVEFON-UHFFFAOYSA-N
MW391.46 g/mol
LogP1.44
Rot. Bonds4

About 12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione

12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione (PubChem CID 91139094) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is 12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione.

Molecular Properties

Compound Name12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
PubChem CID91139094
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
SMILESCC(C)N(CC1C(=O)OC2CC3(C)OC3C3OC3C3=CC(OC3=O)C21)C(C)C
InChIInChI=1S/C21H29NO6/c1-9(2)22(10(3)4)8-12-15-13-6-11(19(23)25-13)16-17(27-16)18-21(5,28-18)7-14(15)26-20(12)24/h6,9-10,12-18H,7-8H2,1-5H3
InChIKeyWWPYFAKNDVEFON-UHFFFAOYSA-N
XLogP1.44
TPSA80.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione?
The IUPAC name of 12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione (CID 91139094) is 12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione.
What is the SMILES notation for 12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione?
The canonical SMILES for 12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione is CC(C)N(CC1C(=O)OC2CC3(C)OC3C3OC3C3=CC(OC3=O)C21)C(C)C.
What is the InChIKey of 12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione?
The InChIKey is WWPYFAKNDVEFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-9(2)22(10(3)4)8-12-15-13-6-11(19(23)25-13)16-17(27-16)18-21(5,28-18)7-14(15)26-20(12)24/h6,9-10,12-18H,7-8H2,1-5H3.
What are the key properties of 12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione?
12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione has a molecular weight of 391.46 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione is sourced from PubChem (CID 91139094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).