sodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate

C42H70NaO98S21+ — CID 54602008

IUPACsodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate
SMILESO=S(=O)(O)OCC1OC2OC3C(COS(=O)(=O)O)OC(OC4C(COS(=O)(=O)O)OC(OC5C(COS(=O)(=O)O)OC(OC6C(COS(=O)(=O)O)OC(OC7C(COS(=O)(=O)O)OC(OC8C(COS(=O)(=O)O)OC(OC1C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C8OS(=O)(=O)O)C(OS(=O)(=O)O)C7OS(=O)(=O)O)C(OS(=O)(=O)O)C6OS(=O)(=O)O)C(OS(=O)(=O)O)C5OS(=O)(=O)O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)C(OS(=O)(=O)O)C3OS(=O)(=O)O.[Na+]
InChIInChI=1S/C42H70O98S21.Na/c43-141(44,45)106-1-8-15-22(127-148(64,65)66)29(134-155(85,86)87)36(113-8)121-16-9(2-107-142(46,47)48)115-38(31(136-157(91,92)93)23(16)128-149(67,68)69)123-18-11(4-109-144(52,53)54)117-40(33(138-159(97,98)99)25(18)130-151(73,74)75)125-20-13(6-111-146(58,59)60)119-42(35(140-161(103,104)105)27(20)132-153(79,80)81)126-21-14(7-112-147(61,62)63)118-41(34(139-160(100,101)102)28(21)133-154(82,83)84)124-19-12(5-110-145(55,56)57)116-39(32(137-158(94,95)96)26(19)131-152(76,77)78)122-17-10(3-108-143(49,50)51)114-37(120-15)30(135-156(88,89)90)24(17)129-150(70,71)72;/h8-42H,1-7H2,(H,43,44,45)(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)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105);/q;+1
InChIKeyOZNPCQWYVDMYJD-UHFFFAOYSA-N
MW2839.32 g/mol
LogP-21.86
Rot. Bonds49

About sodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate

sodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate (PubChem CID 54602008) has the molecular formula C42H70NaO98S21+ and a molecular weight of 2839.32 g/mol. Its IUPAC name is sodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Namesodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate
PubChem CID54602008
Molecular FormulaC42H70NaO98S21+
Molecular Weight2839.32 g/mol
Exact Mass2836.45
IUPAC Namesodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate
SMILESO=S(=O)(O)OCC1OC2OC3C(COS(=O)(=O)O)OC(OC4C(COS(=O)(=O)O)OC(OC5C(COS(=O)(=O)O)OC(OC6C(COS(=O)(=O)O)OC(OC7C(COS(=O)(=O)O)OC(OC8C(COS(=O)(=O)O)OC(OC1C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C8OS(=O)(=O)O)C(OS(=O)(=O)O)C7OS(=O)(=O)O)C(OS(=O)(=O)O)C6OS(=O)(=O)O)C(OS(=O)(=O)O)C5OS(=O)(=O)O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)C(OS(=O)(=O)O)C3OS(=O)(=O)O.[Na+]
InChIInChI=1S/C42H70O98S21.Na/c43-141(44,45)106-1-8-15-22(127-148(64,65)66)29(134-155(85,86)87)36(113-8)121-16-9(2-107-142(46,47)48)115-38(31(136-157(91,92)93)23(16)128-149(67,68)69)123-18-11(4-109-144(52,53)54)117-40(33(138-159(97,98)99)25(18)130-151(73,74)75)125-20-13(6-111-146(58,59)60)119-42(35(140-161(103,104)105)27(20)132-153(79,80)81)126-21-14(7-112-147(61,62)63)118-41(34(139-160(100,101)102)28(21)133-154(82,83)84)124-19-12(5-110-145(55,56)57)116-39(32(137-158(94,95)96)26(19)131-152(76,77)78)122-17-10(3-108-143(49,50)51)114-37(120-15)30(135-156(88,89)90)24(17)129-150(70,71)72;/h8-42H,1-7H2,(H,43,44,45)(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)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105);/q;+1
InChIKeyOZNPCQWYVDMYJD-UHFFFAOYSA-N
XLogP-21.86
TPSA1464.82 Ų
H-Bond Donors21
H-Bond Acceptors77
Rotatable Bonds49
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002839.32
LogP ≤ 5-21.86
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1077

Computed Properties (RDKit)

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

Analyze sodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate with MolForge

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Related Compounds

[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10-(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-15,20,25,30,35-pentakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate
CID 91852270
[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
[(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 90728283
[2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 22325996
[(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
CID 21158814
heptasodium;[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-5,10,15,25,30,35-hexakis(sulfonatooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-20-yl]methyl sulfate
CID 11651140
[(2R,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-3,4-disulfooxy-5-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]methoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 11586283
[(2R,3S,4R,5S)-2,5-bis(sulfooxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxolan-3-yl] hydrogen sulfate
CID 87746469
[(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 18346195
heptasodium;[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,35S,36S,37S,38S,39S,40S,41S,42S,43R,44S,45S,46S,47S,48S,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(sulfonatooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl sulfate
CID 51017572
[(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
CID 91847026
[(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 88909075

Frequently Asked Questions

What is the IUPAC name of sodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate?
The IUPAC name of sodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate (CID 54602008) is sodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate.
What is the SMILES notation for sodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate?
The canonical SMILES for sodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate is O=S(=O)(O)OCC1OC2OC3C(COS(=O)(=O)O)OC(OC4C(COS(=O)(=O)O)OC(OC5C(COS(=O)(=O)O)OC(OC6C(COS(=O)(=O)O)OC(OC7C(COS(=O)(=O)O)OC(OC8C(COS(=O)(=O)O)OC(OC1C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C8OS(=O)(=O)O)C(OS(=O)(=O)O)C7OS(=O)(=O)O)C(OS(=O)(=O)O)C6OS(=O)(=O)O)C(OS(=O)(=O)O)C5OS(=O)(=O)O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)C(OS(=O)(=O)O)C3OS(=O)(=O)O.[Na+].
What is the InChIKey of sodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate?
The InChIKey is OZNPCQWYVDMYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70O98S21.Na/c43-141(44,45)106-1-8-15-22(127-148(64,65)66)29(134-155(85,86)87)36(113-8)121-16-9(2-107-142(46,47)48)115-38(31(136-157(91,92)93)23(16)128-149(67,68)69)123-18-11(4-109-144(52,53)54)117-40(33(138-159(97,98)99)25(18)130-151(73,74)75)125-20-13(6-111-146(58,59)60)119-42(35(140-161(103,104)105)27(20)132-153(79,80)81)126-21-14(7-112-147(61,62)63)118-41(34(139-160(100,101)102)28(21)133-154(82,83)84)124-19-12(5-110-145(55,56)57)116-39(32(137-158(94,95)96)26(19)131-152(76,77)78)122-17-10(3-108-143(49,50)51)114-37(120-15)30(135-156(88,89)90)24(17)129-150(70,71)72;/h8-42H,1-7H2,(H,43,44,45)(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)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105);/q;+1.
What are the key properties of sodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate?
sodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate has a molecular weight of 2839.32 g/mol, XLogP of -21.86, 49 rotatable bonds, 21 hydrogen bond donors, and 77 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate is sourced from PubChem (CID 54602008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).