3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone

C40H32O16 — CID 15089685

IUPAC3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone
SMILESO=C1OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc1cc2
InChIInChI=1S/C40H32O16/c41-33-25-1-2-26(4-3-25)34(42)50-19-20-52-36(44)28-9-11-30(12-10-28)38(46)54-23-24-56-40(48)32-15-13-31(14-16-32)39(47)55-22-21-53-37(45)29-7-5-27(6-8-29)35(43)51-18-17-49-33/h1-16H,17-24H2
InChIKeyWTZSFTBPHXWONC-UHFFFAOYSA-N
MW768.68 g/mol
LogP4.06
Rot. Bonds

About 3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone

3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone (PubChem CID 15089685) has the molecular formula C40H32O16 and a molecular weight of 768.68 g/mol. Its IUPAC name is 3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone.

Molecular Properties

Compound Name3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone
PubChem CID15089685
Molecular FormulaC40H32O16
Molecular Weight768.68 g/mol
Exact Mass768.17
IUPAC Name3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone
SMILESO=C1OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc1cc2
InChIInChI=1S/C40H32O16/c41-33-25-1-2-26(4-3-25)34(42)50-19-20-52-36(44)28-9-11-30(12-10-28)38(46)54-23-24-56-40(48)32-15-13-31(14-16-32)39(47)55-22-21-53-37(45)29-7-5-27(6-8-29)35(43)51-18-17-49-33/h1-16H,17-24H2
InChIKeyWTZSFTBPHXWONC-UHFFFAOYSA-N
XLogP4.06
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.68
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone?
The IUPAC name of 3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone (CID 15089685) is 3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone.
What is the SMILES notation for 3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone?
The canonical SMILES for 3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone is O=C1OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc1cc2.
What is the InChIKey of 3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone?
The InChIKey is WTZSFTBPHXWONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32O16/c41-33-25-1-2-26(4-3-25)34(42)50-19-20-52-36(44)28-9-11-30(12-10-28)38(46)54-23-24-56-40(48)32-15-13-31(14-16-32)39(47)55-22-21-53-37(45)29-7-5-27(6-8-29)35(43)51-18-17-49-33/h1-16H,17-24H2.
What are the key properties of 3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone?
3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone has a molecular weight of 768.68 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone is sourced from PubChem (CID 15089685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).