[(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

C27H50N2O67S15 — CID 18644966

IUPAC[(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
SMILESO=C(NCCCNC(=O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]1O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C27H50N2O67S15/c30-4-8-14(87-102(48,49)50)18(91-106(60,61)62)22(95-110(72,73)74)26(81-8)83-12(10(85-100(42,43)44)6-79-98(36,37)38)16(89-104(54,55)56)20(93-108(66,67)68)24(31)28-2-1-3-29-25(32)21(94-109(69,70)71)17(90-105(57,58)59)13(11(86-101(45,46)47)7-80-99(39,40)41)84-27-23(96-111(75,76)77)19(92-107(63,64)65)15(88-103(51,52)53)9(82-27)5-78-97(33,34)35/h8-23,26-27,30H,1-7H2,(H,28,31)(H,29,32)(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)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21-,22-,23-,26+,27+/m1/s1
InChIKeyCOGJGSLRQDYFQM-VXMGFIRPSA-N
MW1955.65 g/mol
LogP-14.46
Rot. Bonds50

About [(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

[(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 (PubChem CID 18644966) has the molecular formula C27H50N2O67S15 and a molecular weight of 1955.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID18644966
Molecular FormulaC27H50N2O67S15
Molecular Weight1955.65 g/mol
Exact Mass1953.64
IUPAC Name[(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
SMILESO=C(NCCCNC(=O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]1O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C27H50N2O67S15/c30-4-8-14(87-102(48,49)50)18(91-106(60,61)62)22(95-110(72,73)74)26(81-8)83-12(10(85-100(42,43)44)6-79-98(36,37)38)16(89-104(54,55)56)20(93-108(66,67)68)24(31)28-2-1-3-29-25(32)21(94-109(69,70)71)17(90-105(57,58)59)13(11(86-101(45,46)47)7-80-99(39,40)41)84-27-23(96-111(75,76)77)19(92-107(63,64)65)15(88-103(51,52)53)9(82-27)5-78-97(33,34)35/h8-23,26-27,30H,1-7H2,(H,28,31)(H,29,32)(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)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21-,22-,23-,26+,27+/m1/s1
InChIKeyCOGJGSLRQDYFQM-VXMGFIRPSA-N
XLogP-14.46
TPSA1069.35 Ų
H-Bond Donors18
H-Bond Acceptors52
Rotatable Bonds50
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001955.65
LogP ≤ 5-14.46
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(NCCCNC(=O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]1O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O.
What is the InChIKey of [(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?
The InChIKey is COGJGSLRQDYFQM-VXMGFIRPSA-N. The full InChI is InChI=1S/C27H50N2O67S15/c30-4-8-14(87-102(48,49)50)18(91-106(60,61)62)22(95-110(72,73)74)26(81-8)83-12(10(85-100(42,43)44)6-79-98(36,37)38)16(89-104(54,55)56)20(93-108(66,67)68)24(31)28-2-1-3-29-25(32)21(94-109(69,70)71)17(90-105(57,58)59)13(11(86-101(45,46)47)7-80-99(39,40)41)84-27-23(96-111(75,76)77)19(92-107(63,64)65)15(88-103(51,52)53)9(82-27)5-78-97(33,34)35/h8-23,26-27,30H,1-7H2,(H,28,31)(H,29,32)(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)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21-,22-,23-,26+,27+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1955.65 g/mol, XLogP of -14.46, 50 rotatable bonds, 18 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 18644966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).