4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25-dotriacontamethyl-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),12(30),14,26(29)-tetraene-2,16-dione

C56H98N2O6 — CID 59344579

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25-dotriacontamethyl-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),12(30),14,26(29)-tetraene-2,16-dione
SMILESCC1(C)OC(=O)c2coc(n2)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)OC(=O)c2coc(n2)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C1(C)C
InChIInChI=1S/C56H98N2O6/c1-41(2)39-57-35(33-61-39)37(59)63-55(29,30)54(27,28)52(23,24)50(19,20)48(15,16)46(11,12)44(7,8)42(3,4)40-58-36(34-62-40)38(60)64-56(31,32)53(25,26)51(21,22)49(17,18)47(13,14)45(9,10)43(41,5)6/h33-34H,1-32H3
InChIKeyCCRSOVXISFDTDS-UHFFFAOYSA-N
MW895.41 g/mol
LogP16.12
Rot. Bonds

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25-dotriacontamethyl-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),12(30),14,26(29)-tetraene-2,16-dione

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25-dotriacontamethyl-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),12(30),14,26(29)-tetraene-2,16-dione (PubChem CID 59344579) has the molecular formula C56H98N2O6 and a molecular weight of 895.41 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25-dotriacontamethyl-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),12(30),14,26(29)-tetraene-2,16-dione.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25-dotriacontamethyl-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),12(30),14,26(29)-tetraene-2,16-dione
PubChem CID59344579
Molecular FormulaC56H98N2O6
Molecular Weight895.41 g/mol
Exact Mass894.74
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25-dotriacontamethyl-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),12(30),14,26(29)-tetraene-2,16-dione
SMILESCC1(C)OC(=O)c2coc(n2)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)OC(=O)c2coc(n2)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C1(C)C
InChIInChI=1S/C56H98N2O6/c1-41(2)39-57-35(33-61-39)37(59)63-55(29,30)54(27,28)52(23,24)50(19,20)48(15,16)46(11,12)44(7,8)42(3,4)40-58-36(34-62-40)38(60)64-56(31,32)53(25,26)51(21,22)49(17,18)47(13,14)45(9,10)43(41,5)6/h33-34H,1-32H3
InChIKeyCCRSOVXISFDTDS-UHFFFAOYSA-N
XLogP16.12
TPSA104.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.41
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25-dotriacontamethyl-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),12(30),14,26(29)-tetraene-2,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25-dotriacontamethyl-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),12(30),14,26(29)-tetraene-2,16-dione?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25-dotriacontamethyl-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),12(30),14,26(29)-tetraene-2,16-dione (CID 59344579) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25-dotriacontamethyl-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),12(30),14,26(29)-tetraene-2,16-dione.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25-dotriacontamethyl-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),12(30),14,26(29)-tetraene-2,16-dione?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25-dotriacontamethyl-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),12(30),14,26(29)-tetraene-2,16-dione is CC1(C)OC(=O)c2coc(n2)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)OC(=O)c2coc(n2)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C1(C)C.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25-dotriacontamethyl-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),12(30),14,26(29)-tetraene-2,16-dione?
The InChIKey is CCRSOVXISFDTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H98N2O6/c1-41(2)39-57-35(33-61-39)37(59)63-55(29,30)54(27,28)52(23,24)50(19,20)48(15,16)46(11,12)44(7,8)42(3,4)40-58-36(34-62-40)38(60)64-56(31,32)53(25,26)51(21,22)49(17,18)47(13,14)45(9,10)43(41,5)6/h33-34H,1-32H3.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25-dotriacontamethyl-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),12(30),14,26(29)-tetraene-2,16-dione?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25-dotriacontamethyl-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),12(30),14,26(29)-tetraene-2,16-dione has a molecular weight of 895.41 g/mol, XLogP of 16.12, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25-dotriacontamethyl-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),12(30),14,26(29)-tetraene-2,16-dione is sourced from PubChem (CID 59344579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).