hexadecasodium;[1-[2-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate

C28H36N2Na16O70S16 — CID 3083005

IUPAChexadecasodium;[1-[2-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate
SMILESCN(CCN(C)C(=O)C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OC1OC(COS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-])C(COS(=O)(=O)[O-])OS(=O)(=O)[O-])C(=O)C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OC1OC(COS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-])C(COS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H52N2O70S16.16Na/c1-29(25(31)21(97-113(69,70)71)17(93-109(57,58)59)13(11(89-105(45,46)47)7-83-103(39,40)41)87-27-23(99-115(75,76)77)19(95-111(63,64)65)15(91-107(51,52)53)9(85-27)5-81-101(33,34)35)3-4-30(2)26(32)22(98-114(72,73)74)18(94-110(60,61)62)14(12(90-106(48,49)50)8-84-104(42,43)44)88-28-24(100-116(78,79)80)20(96-112(66,67)68)16(92-108(54,55)56)10(86-28)6-82-102(36,37)38;;;;;;;;;;;;;;;;/h9-24,27-28H,3-8H2,1-2H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;;;;;;;;;;;/q;16*+1/p-16
InChIKeyROTSAKHUPARYKC-UHFFFAOYSA-A
MW2401.45 g/mol
LogP-67.76
Rot. Bonds51

About hexadecasodium;[1-[2-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate

hexadecasodium;[1-[2-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate (PubChem CID 3083005) has the molecular formula C28H36N2Na16O70S16 and a molecular weight of 2401.45 g/mol. Its IUPAC name is hexadecasodium;[1-[2-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate.

Molecular Properties

Compound Namehexadecasodium;[1-[2-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate
PubChem CID3083005
Molecular FormulaC28H36N2Na16O70S16
Molecular Weight2401.45 g/mol
Exact Mass2399.32
IUPAC Namehexadecasodium;[1-[2-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate
SMILESCN(CCN(C)C(=O)C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OC1OC(COS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-])C(COS(=O)(=O)[O-])OS(=O)(=O)[O-])C(=O)C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OC1OC(COS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-])C(COS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H52N2O70S16.16Na/c1-29(25(31)21(97-113(69,70)71)17(93-109(57,58)59)13(11(89-105(45,46)47)7-83-103(39,40)41)87-27-23(99-115(75,76)77)19(95-111(63,64)65)15(91-107(51,52)53)9(85-27)5-81-101(33,34)35)3-4-30(2)26(32)22(98-114(72,73)74)18(94-110(60,61)62)14(12(90-106(48,49)50)8-84-104(42,43)44)88-28-24(100-116(78,79)80)20(96-112(66,67)68)16(92-108(54,55)56)10(86-28)6-82-102(36,37)38;;;;;;;;;;;;;;;;/h9-24,27-28H,3-8H2,1-2H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;;;;;;;;;;;/q;16*+1/p-16
InChIKeyROTSAKHUPARYKC-UHFFFAOYSA-A
XLogP-67.76
TPSA1140.42 Ų
H-Bond Donors
H-Bond Acceptors70
Rotatable Bonds51
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002401.45
LogP ≤ 5-67.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1070

Computed Properties (RDKit)

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

Analyze hexadecasodium;[1-[2-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate with MolForge

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Related Compounds

hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(2R,3S,4R,5R)-2,3,5,6-tetrasulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate
CID 14404022
dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfonatooxy-2,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy]butyl] sulfate
CID 59022385
hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,4,5-tetrasulfonatooxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-2,3-disulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate
CID 18644951
octasodium;[(2R,3R,4S,5R,6R)-3,5-disulfonatooxy-2-(sulfonatooxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-4-yl] sulfate
CID 173251098
[(1S,2R,3R)-1-[(1R)-2-amino-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
CID 56625969
[(1S,2R,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
CID 89316797
[(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
CID 11636750
dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfinatooxy-2-[(2S,3R,4S,5R,6R)-6-(sulfinatooxymethyl)-3,4,5-trisulfonatooxyoxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trisulfinatooxy-6-(sulfinatooxymethyl)oxan-2-yl]oxybutyl] sulfate;hexahydroxide
CID 58265415
[(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-6-oxo-1,2,4,5-tetrasulfooxy-6-[3-[[(2R,3S,4R,5R)-2,3,5,6-tetrasulfooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]hexan-3-yl]oxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate
CID 18644966
heptasodium;[(2R,3R,4R,5R)-2,5-bis(sulfonatooxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxolan-3-yl] sulfate
CID 11629449
decasodium;[(1R,2S,3R)-1-[(1R)-2-oxo-2-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentasulfonatooxyhexanoyl]amino]propylamino]-1-sulfonatooxyethyl]-2,3,4-trisulfonatooxybutyl] sulfate
CID 14403982
heptapotassium;[(2R,3R,4R,5R)-2,5-bis(sulfonatooxymethyl)-4-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxolan-3-yl] sulfate
CID 11549891

Frequently Asked Questions

What is the IUPAC name of hexadecasodium;[1-[2-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate?
The IUPAC name of hexadecasodium;[1-[2-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate (CID 3083005) is hexadecasodium;[1-[2-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate.
What is the SMILES notation for hexadecasodium;[1-[2-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate?
The canonical SMILES for hexadecasodium;[1-[2-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate is CN(CCN(C)C(=O)C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OC1OC(COS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-])C(COS(=O)(=O)[O-])OS(=O)(=O)[O-])C(=O)C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OC1OC(COS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-])C(COS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexadecasodium;[1-[2-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate?
The InChIKey is ROTSAKHUPARYKC-UHFFFAOYSA-A. The full InChI is InChI=1S/C28H52N2O70S16.16Na/c1-29(25(31)21(97-113(69,70)71)17(93-109(57,58)59)13(11(89-105(45,46)47)7-83-103(39,40)41)87-27-23(99-115(75,76)77)19(95-111(63,64)65)15(91-107(51,52)53)9(85-27)5-81-101(33,34)35)3-4-30(2)26(32)22(98-114(72,73)74)18(94-110(60,61)62)14(12(90-106(48,49)50)8-84-104(42,43)44)88-28-24(100-116(78,79)80)20(96-112(66,67)68)16(92-108(54,55)56)10(86-28)6-82-102(36,37)38;;;;;;;;;;;;;;;;/h9-24,27-28H,3-8H2,1-2H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;;;;;;;;;;;/q;16*+1/p-16.
What are the key properties of hexadecasodium;[1-[2-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate?
hexadecasodium;[1-[2-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate has a molecular weight of 2401.45 g/mol, XLogP of -67.76, 51 rotatable bonds, 0 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecasodium;[1-[2-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate is sourced from PubChem (CID 3083005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).