5,24-bis(1,3-benzoxazol-2-yl)-7,11,13,16,18,22-hexahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione

C42H18N2O10 — CID 137228105

IUPAC5,24-bis(1,3-benzoxazol-2-yl)-7,11,13,16,18,22-hexahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione
SMILESO=c1c2c(O)cc(O)c3c4c(O)cc(O)c5c(=O)c6c(O)cc(-c7nc8ccccc8o7)c7c8c(-c9nc%10ccccc%10o9)cc(O)c1c8c(c23)c(c54)c67
InChIInChI=1S/C42H18N2O10/c45-17-9-13(41-43-15-5-1-3-7-23(15)53-41)25-26-14(42-44-16-6-2-4-8-24(16)54-42)10-18(46)30-34(26)38-36-28(20(48)12-22(50)32(36)40(30)52)27-19(47)11-21(49)31-35(27)37(38)33(25)29(17)39(31)51/h1-12,45-50H
InChIKeySSZYAJLPUFSVAY-UHFFFAOYSA-N
MW710.61 g/mol
LogP8.08
Rot. Bonds2

About 5,24-bis(1,3-benzoxazol-2-yl)-7,11,13,16,18,22-hexahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione

5,24-bis(1,3-benzoxazol-2-yl)-7,11,13,16,18,22-hexahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione (PubChem CID 137228105) has the molecular formula C42H18N2O10 and a molecular weight of 710.61 g/mol. Its IUPAC name is 5,24-bis(1,3-benzoxazol-2-yl)-7,11,13,16,18,22-hexahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione.

Molecular Properties

Compound Name5,24-bis(1,3-benzoxazol-2-yl)-7,11,13,16,18,22-hexahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione
PubChem CID137228105
Molecular FormulaC42H18N2O10
Molecular Weight710.61 g/mol
Exact Mass710.10
IUPAC Name5,24-bis(1,3-benzoxazol-2-yl)-7,11,13,16,18,22-hexahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione
SMILESO=c1c2c(O)cc(O)c3c4c(O)cc(O)c5c(=O)c6c(O)cc(-c7nc8ccccc8o7)c7c8c(-c9nc%10ccccc%10o9)cc(O)c1c8c(c23)c(c54)c67
InChIInChI=1S/C42H18N2O10/c45-17-9-13(41-43-15-5-1-3-7-23(15)53-41)25-26-14(42-44-16-6-2-4-8-24(16)54-42)10-18(46)30-34(26)38-36-28(20(48)12-22(50)32(36)40(30)52)27-19(47)11-21(49)31-35(27)37(38)33(25)29(17)39(31)51/h1-12,45-50H
InChIKeySSZYAJLPUFSVAY-UHFFFAOYSA-N
XLogP8.08
TPSA207.58 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500710.61
LogP ≤ 58.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5,24-bis(1,3-benzoxazol-2-yl)-7,11,13,16,18,22-hexahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,24-bis(1,3-benzoxazol-2-yl)-7,11,13,16,18,22-hexahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione?
The IUPAC name of 5,24-bis(1,3-benzoxazol-2-yl)-7,11,13,16,18,22-hexahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione (CID 137228105) is 5,24-bis(1,3-benzoxazol-2-yl)-7,11,13,16,18,22-hexahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione.
What is the SMILES notation for 5,24-bis(1,3-benzoxazol-2-yl)-7,11,13,16,18,22-hexahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione?
The canonical SMILES for 5,24-bis(1,3-benzoxazol-2-yl)-7,11,13,16,18,22-hexahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione is O=c1c2c(O)cc(O)c3c4c(O)cc(O)c5c(=O)c6c(O)cc(-c7nc8ccccc8o7)c7c8c(-c9nc%10ccccc%10o9)cc(O)c1c8c(c23)c(c54)c67.
What is the InChIKey of 5,24-bis(1,3-benzoxazol-2-yl)-7,11,13,16,18,22-hexahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione?
The InChIKey is SSZYAJLPUFSVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18N2O10/c45-17-9-13(41-43-15-5-1-3-7-23(15)53-41)25-26-14(42-44-16-6-2-4-8-24(16)54-42)10-18(46)30-34(26)38-36-28(20(48)12-22(50)32(36)40(30)52)27-19(47)11-21(49)31-35(27)37(38)33(25)29(17)39(31)51/h1-12,45-50H.
What are the key properties of 5,24-bis(1,3-benzoxazol-2-yl)-7,11,13,16,18,22-hexahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione?
5,24-bis(1,3-benzoxazol-2-yl)-7,11,13,16,18,22-hexahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione has a molecular weight of 710.61 g/mol, XLogP of 8.08, 2 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,24-bis(1,3-benzoxazol-2-yl)-7,11,13,16,18,22-hexahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione is sourced from PubChem (CID 137228105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).