[31,33,40-trihydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-34,35,36,37,38,39,41,42-octasulfooxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] hydrogen sulfate

C36H60O57S9 — CID 4231155

About [31,33,40-trihydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-34,35,36,37,38,39,41,42-octasulfooxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] hydrogen sulfate

[31,33,40-trihydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-34,35,36,37,38,39,41,42-octasulfooxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] hydrogen sulfate (PubChem CID 4231155) has the molecular formula C36H60O57S9 and a molecular weight of 1693.42 g/mol. Its IUPAC name is [31,33,40-trihydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-34,35,36,37,38,39,41,42-octasulfooxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [31,33,40-trihydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-34,35,36,37,38,39,41,42-octasulfooxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] hydrogen sulfate
• PubChem CID: 4231155
• Molecular Formula: C36H60O57S9
• Molecular Weight: 1693.42 g/mol
• Exact Mass: 1691.93
• IUPAC Name: [31,33,40-trihydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-34,35,36,37,38,39,41,42-octasulfooxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] hydrogen sulfate
• SMILES: O=S(=O)(O)OC1C2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(O2)C(OS(=O)(=O)O)C7OS(=O)(=O)O)C(OS(=O)(=O)O)C6OS(=O)(=O)O)C(OS(=O)(=O)O)C5O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)C(O)C3OS(=O)(=O)O)C1O
• InChI: InChI=1S/C36H60O57S9/c37-1-7-16-13(43)24(87-96(52,53)54)33(75-7)83-20-11(5-41)78-36(30(93-102(70,71)72)26(20)89-98(58,59)60)84-21-12(6-42)77-35(29(92-101(67,68)69)27(21)90-99(61,62)63)82-18-9(3-39)73-31(15(45)22(18)85-94(46,47)48)81-19-10(4-40)76-34(28(91-100(64,65)66)25(19)88-97(55,56)57)80-17-8(2-38)74-32(79-16)23(14(17)44)86-95(49,50)51/h7-45H,1-6H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)
• InChIKey: DBGRLZQHFQTBKS-UHFFFAOYSA-N
• XLogP: -14.61
• TPSA: 865.23 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 48
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1693.42
LogP ≤ 5	-14.61
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [31,33,40-trihydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-34,35,36,37,38,39,41,42-octasulfooxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] hydrogen sulfate?

The IUPAC name of [31,33,40-trihydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-34,35,36,37,38,39,41,42-octasulfooxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] hydrogen sulfate (CID 4231155) is [31,33,40-trihydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-34,35,36,37,38,39,41,42-octasulfooxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] hydrogen sulfate.

What is the SMILES notation for [31,33,40-trihydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-34,35,36,37,38,39,41,42-octasulfooxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] hydrogen sulfate?

The canonical SMILES for [31,33,40-trihydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-34,35,36,37,38,39,41,42-octasulfooxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] hydrogen sulfate is O=S(=O)(O)OC1C2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(O2)C(OS(=O)(=O)O)C7OS(=O)(=O)O)C(OS(=O)(=O)O)C6OS(=O)(=O)O)C(OS(=O)(=O)O)C5O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)C(O)C3OS(=O)(=O)O)C1O.

What is the InChIKey of [31,33,40-trihydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-34,35,36,37,38,39,41,42-octasulfooxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] hydrogen sulfate?

The InChIKey is DBGRLZQHFQTBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O57S9/c37-1-7-16-13(43)24(87-96(52,53)54)33(75-7)83-20-11(5-41)78-36(30(93-102(70,71)72)26(20)89-98(58,59)60)84-21-12(6-42)77-35(29(92-101(67,68)69)27(21)90-99(61,62)63)82-18-9(3-39)73-31(15(45)22(18)85-94(46,47)48)81-19-10(4-40)76-34(28(91-100(64,65)66)25(19)88-97(55,56)57)80-17-8(2-38)74-32(79-16)23(14(17)44)86-95(49,50)51/h7-45H,1-6H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72).

What are the key properties of [31,33,40-trihydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-34,35,36,37,38,39,41,42-octasulfooxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] hydrogen sulfate?

[31,33,40-trihydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-34,35,36,37,38,39,41,42-octasulfooxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] hydrogen sulfate has a molecular weight of 1693.42 g/mol, XLogP of -14.61, 24 rotatable bonds, 18 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for [31,33,40-trihydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-34,35,36,37,38,39,41,42-octasulfooxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] hydrogen sulfate is sourced from PubChem (CID 4231155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).