28-(carboxymethyl)-5,12,20,28,34,42-hexahydroxy-4,7,11,14,18,22,26,29,33,36,40,44-dodecaoxo-1,3,8,10,15,17,23,25,30,32,37,39-dodecaoxa-2,9,16,24,31,38-hexazacyclotetratetracontane-20,42-dicarboxylic acid

C30H36N6O36 — CID 155364596

IUPAC28-(carboxymethyl)-5,12,20,28,34,42-hexahydroxy-4,7,11,14,18,22,26,29,33,36,40,44-dodecaoxo-1,3,8,10,15,17,23,25,30,32,37,39-dodecaoxa-2,9,16,24,31,38-hexazacyclotetratetracontane-20,42-dicarboxylic acid
SMILESO=C(O)CC1(O)CC(=O)ONOC(=O)CC(O)(C(=O)O)CC(=O)ONOC(=O)CC(O)C(=O)ONOC(=O)CC(O)C(=O)ONOC(=O)CC(O)(C(=O)O)CC(=O)ONOC(=O)CC(O)C(=O)ONOC1=O
InChIInChI=1S/C30H36N6O36/c37-10-1-14(42)61-31-64-17(45)5-28(58,25(53)54)7-19(47)66-33-67-21(49)9-30(60,4-13(40)41)27(57)72-36-71-24(52)12(39)2-15(43)62-32-65-18(46)6-29(59,26(55)56)8-20(48)68-35-70-23(51)11(38)3-16(44)63-34-69-22(10)50/h10-12,31-39,58-60H,1-9H2,(H,40,41)(H,53,54)(H,55,56)
InChIKeySKJCWPXHZJCGDK-UHFFFAOYSA-N
MW1056.62 g/mol
LogP-10.92
Rot. Bonds4

About 28-(carboxymethyl)-5,12,20,28,34,42-hexahydroxy-4,7,11,14,18,22,26,29,33,36,40,44-dodecaoxo-1,3,8,10,15,17,23,25,30,32,37,39-dodecaoxa-2,9,16,24,31,38-hexazacyclotetratetracontane-20,42-dicarboxylic acid

28-(carboxymethyl)-5,12,20,28,34,42-hexahydroxy-4,7,11,14,18,22,26,29,33,36,40,44-dodecaoxo-1,3,8,10,15,17,23,25,30,32,37,39-dodecaoxa-2,9,16,24,31,38-hexazacyclotetratetracontane-20,42-dicarboxylic acid (PubChem CID 155364596) has the molecular formula C30H36N6O36 and a molecular weight of 1056.62 g/mol. Its IUPAC name is 28-(carboxymethyl)-5,12,20,28,34,42-hexahydroxy-4,7,11,14,18,22,26,29,33,36,40,44-dodecaoxo-1,3,8,10,15,17,23,25,30,32,37,39-dodecaoxa-2,9,16,24,31,38-hexazacyclotetratetracontane-20,42-dicarboxylic acid.

Molecular Properties

Compound Name28-(carboxymethyl)-5,12,20,28,34,42-hexahydroxy-4,7,11,14,18,22,26,29,33,36,40,44-dodecaoxo-1,3,8,10,15,17,23,25,30,32,37,39-dodecaoxa-2,9,16,24,31,38-hexazacyclotetratetracontane-20,42-dicarboxylic acid
PubChem CID155364596
Molecular FormulaC30H36N6O36
Molecular Weight1056.62 g/mol
Exact Mass1056.12
IUPAC Name28-(carboxymethyl)-5,12,20,28,34,42-hexahydroxy-4,7,11,14,18,22,26,29,33,36,40,44-dodecaoxo-1,3,8,10,15,17,23,25,30,32,37,39-dodecaoxa-2,9,16,24,31,38-hexazacyclotetratetracontane-20,42-dicarboxylic acid
SMILESO=C(O)CC1(O)CC(=O)ONOC(=O)CC(O)(C(=O)O)CC(=O)ONOC(=O)CC(O)C(=O)ONOC(=O)CC(O)C(=O)ONOC(=O)CC(O)(C(=O)O)CC(=O)ONOC(=O)CC(O)C(=O)ONOC1=O
InChIInChI=1S/C30H36N6O36/c37-10-1-14(42)61-31-64-17(45)5-28(58,25(53)54)7-19(47)66-33-67-21(49)9-30(60,4-13(40)41)27(57)72-36-71-24(52)12(39)2-15(43)62-32-65-18(46)6-29(59,26(55)56)8-20(48)68-35-70-23(51)11(38)3-16(44)63-34-69-22(10)50/h10-12,31-39,58-60H,1-9H2,(H,40,41)(H,53,54)(H,55,56)
InChIKeySKJCWPXHZJCGDK-UHFFFAOYSA-N
XLogP-10.92
TPSA621.06 Ų
H-Bond Donors15
H-Bond Acceptors39
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.62
LogP ≤ 5-10.92
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze 28-(carboxymethyl)-5,12,20,28,34,42-hexahydroxy-4,7,11,14,18,22,26,29,33,36,40,44-dodecaoxo-1,3,8,10,15,17,23,25,30,32,37,39-dodecaoxa-2,9,16,24,31,38-hexazacyclotetratetracontane-20,42-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-(carboxymethyl)-5,12,20,28,34,42-hexahydroxy-4,7,11,14,18,22,26,29,33,36,40,44-dodecaoxo-1,3,8,10,15,17,23,25,30,32,37,39-dodecaoxa-2,9,16,24,31,38-hexazacyclotetratetracontane-20,42-dicarboxylic acid?
The IUPAC name of 28-(carboxymethyl)-5,12,20,28,34,42-hexahydroxy-4,7,11,14,18,22,26,29,33,36,40,44-dodecaoxo-1,3,8,10,15,17,23,25,30,32,37,39-dodecaoxa-2,9,16,24,31,38-hexazacyclotetratetracontane-20,42-dicarboxylic acid (CID 155364596) is 28-(carboxymethyl)-5,12,20,28,34,42-hexahydroxy-4,7,11,14,18,22,26,29,33,36,40,44-dodecaoxo-1,3,8,10,15,17,23,25,30,32,37,39-dodecaoxa-2,9,16,24,31,38-hexazacyclotetratetracontane-20,42-dicarboxylic acid.
What is the SMILES notation for 28-(carboxymethyl)-5,12,20,28,34,42-hexahydroxy-4,7,11,14,18,22,26,29,33,36,40,44-dodecaoxo-1,3,8,10,15,17,23,25,30,32,37,39-dodecaoxa-2,9,16,24,31,38-hexazacyclotetratetracontane-20,42-dicarboxylic acid?
The canonical SMILES for 28-(carboxymethyl)-5,12,20,28,34,42-hexahydroxy-4,7,11,14,18,22,26,29,33,36,40,44-dodecaoxo-1,3,8,10,15,17,23,25,30,32,37,39-dodecaoxa-2,9,16,24,31,38-hexazacyclotetratetracontane-20,42-dicarboxylic acid is O=C(O)CC1(O)CC(=O)ONOC(=O)CC(O)(C(=O)O)CC(=O)ONOC(=O)CC(O)C(=O)ONOC(=O)CC(O)C(=O)ONOC(=O)CC(O)(C(=O)O)CC(=O)ONOC(=O)CC(O)C(=O)ONOC1=O.
What is the InChIKey of 28-(carboxymethyl)-5,12,20,28,34,42-hexahydroxy-4,7,11,14,18,22,26,29,33,36,40,44-dodecaoxo-1,3,8,10,15,17,23,25,30,32,37,39-dodecaoxa-2,9,16,24,31,38-hexazacyclotetratetracontane-20,42-dicarboxylic acid?
The InChIKey is SKJCWPXHZJCGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O36/c37-10-1-14(42)61-31-64-17(45)5-28(58,25(53)54)7-19(47)66-33-67-21(49)9-30(60,4-13(40)41)27(57)72-36-71-24(52)12(39)2-15(43)62-32-65-18(46)6-29(59,26(55)56)8-20(48)68-35-70-23(51)11(38)3-16(44)63-34-69-22(10)50/h10-12,31-39,58-60H,1-9H2,(H,40,41)(H,53,54)(H,55,56).
What are the key properties of 28-(carboxymethyl)-5,12,20,28,34,42-hexahydroxy-4,7,11,14,18,22,26,29,33,36,40,44-dodecaoxo-1,3,8,10,15,17,23,25,30,32,37,39-dodecaoxa-2,9,16,24,31,38-hexazacyclotetratetracontane-20,42-dicarboxylic acid?
28-(carboxymethyl)-5,12,20,28,34,42-hexahydroxy-4,7,11,14,18,22,26,29,33,36,40,44-dodecaoxo-1,3,8,10,15,17,23,25,30,32,37,39-dodecaoxa-2,9,16,24,31,38-hexazacyclotetratetracontane-20,42-dicarboxylic acid has a molecular weight of 1056.62 g/mol, XLogP of -10.92, 4 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 28-(carboxymethyl)-5,12,20,28,34,42-hexahydroxy-4,7,11,14,18,22,26,29,33,36,40,44-dodecaoxo-1,3,8,10,15,17,23,25,30,32,37,39-dodecaoxa-2,9,16,24,31,38-hexazacyclotetratetracontane-20,42-dicarboxylic acid is sourced from PubChem (CID 155364596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).