[(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(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]ethyl]amino]-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate

C28H52N2O70S16 — CID 14404023

IUPAC[(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(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]ethyl]amino]-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
SMILESCN(CCN(C)C(=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(=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
InChIInChI=1S/C28H52N2O70S16/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)/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,19+,20+,21-,22-,23-,24-,27+,28+/m1/s1
InChIKeyKLUXHBZRDMBWMX-YWXUTGGJSA-N
MW2049.74 g/mol
LogP-14.34
Rot. Bonds51

About [(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(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]ethyl]amino]-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate

[(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(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]ethyl]amino]-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate (PubChem CID 14404023) has the molecular formula C28H52N2O70S16 and a molecular weight of 2049.74 g/mol. Its IUPAC name is [(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(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]ethyl]amino]-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate.

Molecular Properties

Compound Name[(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(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]ethyl]amino]-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
PubChem CID14404023
Molecular FormulaC28H52N2O70S16
Molecular Weight2049.74 g/mol
Exact Mass2047.61
IUPAC Name[(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(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]ethyl]amino]-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
SMILESCN(CCN(C)C(=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(=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
InChIInChI=1S/C28H52N2O70S16/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)/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,19+,20+,21-,22-,23-,24-,27+,28+/m1/s1
InChIKeyKLUXHBZRDMBWMX-YWXUTGGJSA-N
XLogP-14.34
TPSA1095.14 Ų
H-Bond Donors16
H-Bond Acceptors54
Rotatable Bonds51
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002049.74
LogP ≤ 5-14.34
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(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]ethyl]amino]-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(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]ethyl]amino]-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate?
The IUPAC name of [(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(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]ethyl]amino]-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate (CID 14404023) is [(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(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]ethyl]amino]-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate.
What is the SMILES notation for [(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(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]ethyl]amino]-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate?
The canonical SMILES for [(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(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]ethyl]amino]-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate is CN(CCN(C)C(=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(=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.
What is the InChIKey of [(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(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]ethyl]amino]-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate?
The InChIKey is KLUXHBZRDMBWMX-YWXUTGGJSA-N. The full InChI is InChI=1S/C28H52N2O70S16/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)/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,19+,20+,21-,22-,23-,24-,27+,28+/m1/s1.
What are the key properties of [(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(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]ethyl]amino]-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate?
[(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(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]ethyl]amino]-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate has a molecular weight of 2049.74 g/mol, XLogP of -14.34, 51 rotatable bonds, 16 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R)-1-[(1R)-2-[methyl-[2-[methyl-[(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]ethyl]amino]-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate is sourced from PubChem (CID 14404023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).