5,10,15-trimethyl-22,25,30,33-tetraoxa-1,19-diazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene-36,37,38-triol

C35H46N2O7 — CID 10031589

IUPAC5,10,15-trimethyl-22,25,30,33-tetraoxa-1,19-diazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene-36,37,38-triol
SMILESCc1cc2c(O)c(c1)-c1cc(C)cc(c1O)-c1cc(C)cc(c1O)CN1CCOCCOCCN(CCOCCOCC1)C2
InChIInChI=1S/C35H46N2O7/c1-24-16-27-22-36-4-8-41-12-14-43-10-6-37(7-11-44-15-13-42-9-5-36)23-28-17-25(2)19-30(34(28)39)32-21-26(3)20-31(35(32)40)29(18-24)33(27)38/h16-21,38-40H,4-15,22-23H2,1-3H3
InChIKeyLXBSRMALFTVKQX-UHFFFAOYSA-N
MW606.76 g/mol
LogP4.76
Rot. Bonds

About 5,10,15-trimethyl-22,25,30,33-tetraoxa-1,19-diazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene-36,37,38-triol

5,10,15-trimethyl-22,25,30,33-tetraoxa-1,19-diazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene-36,37,38-triol (PubChem CID 10031589) has the molecular formula C35H46N2O7 and a molecular weight of 606.76 g/mol. Its IUPAC name is 5,10,15-trimethyl-22,25,30,33-tetraoxa-1,19-diazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene-36,37,38-triol.

Molecular Properties

Compound Name5,10,15-trimethyl-22,25,30,33-tetraoxa-1,19-diazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene-36,37,38-triol
PubChem CID10031589
Molecular FormulaC35H46N2O7
Molecular Weight606.76 g/mol
Exact Mass606.33
IUPAC Name5,10,15-trimethyl-22,25,30,33-tetraoxa-1,19-diazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene-36,37,38-triol
SMILESCc1cc2c(O)c(c1)-c1cc(C)cc(c1O)-c1cc(C)cc(c1O)CN1CCOCCOCCN(CCOCCOCC1)C2
InChIInChI=1S/C35H46N2O7/c1-24-16-27-22-36-4-8-41-12-14-43-10-6-37(7-11-44-15-13-42-9-5-36)23-28-17-25(2)19-30(34(28)39)32-21-26(3)20-31(35(32)40)29(18-24)33(27)38/h16-21,38-40H,4-15,22-23H2,1-3H3
InChIKeyLXBSRMALFTVKQX-UHFFFAOYSA-N
XLogP4.76
TPSA104.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.76
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 5,10,15-trimethyl-22,25,30,33-tetraoxa-1,19-diazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene-36,37,38-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-trimethyl-22,25,30,33-tetraoxa-1,19-diazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene-36,37,38-triol?
The IUPAC name of 5,10,15-trimethyl-22,25,30,33-tetraoxa-1,19-diazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene-36,37,38-triol (CID 10031589) is 5,10,15-trimethyl-22,25,30,33-tetraoxa-1,19-diazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene-36,37,38-triol.
What is the SMILES notation for 5,10,15-trimethyl-22,25,30,33-tetraoxa-1,19-diazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene-36,37,38-triol?
The canonical SMILES for 5,10,15-trimethyl-22,25,30,33-tetraoxa-1,19-diazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene-36,37,38-triol is Cc1cc2c(O)c(c1)-c1cc(C)cc(c1O)-c1cc(C)cc(c1O)CN1CCOCCOCCN(CCOCCOCC1)C2.
What is the InChIKey of 5,10,15-trimethyl-22,25,30,33-tetraoxa-1,19-diazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene-36,37,38-triol?
The InChIKey is LXBSRMALFTVKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O7/c1-24-16-27-22-36-4-8-41-12-14-43-10-6-37(7-11-44-15-13-42-9-5-36)23-28-17-25(2)19-30(34(28)39)32-21-26(3)20-31(35(32)40)29(18-24)33(27)38/h16-21,38-40H,4-15,22-23H2,1-3H3.
What are the key properties of 5,10,15-trimethyl-22,25,30,33-tetraoxa-1,19-diazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene-36,37,38-triol?
5,10,15-trimethyl-22,25,30,33-tetraoxa-1,19-diazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene-36,37,38-triol has a molecular weight of 606.76 g/mol, XLogP of 4.76, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-trimethyl-22,25,30,33-tetraoxa-1,19-diazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene-36,37,38-triol is sourced from PubChem (CID 10031589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).