[(2S,4S,5S)-5-[(2S,4S,5R)-3,4-disulfooxy-5-(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-2-[(3R,4S,6R)-6-[(3S,6S)-6-[(3S,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(trioxidanylsulfanyloxymethyl)oxan-3-yl] hydrogen sulfate

C54H96O54S10 — CID 91560539

About [(2S,4S,5S)-5-[(2S,4S,5R)-3,4-disulfooxy-5-(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-2-[(3R,4S,6R)-6-[(3S,6S)-6-[(3S,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(trioxidanylsulfanyloxymethyl)oxan-3-yl] hydrogen sulfate

[(2S,4S,5S)-5-[(2S,4S,5R)-3,4-disulfooxy-5-(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-2-[(3R,4S,6R)-6-[(3S,6S)-6-[(3S,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(trioxidanylsulfanyloxymethyl)oxan-3-yl] hydrogen sulfate (PubChem CID 91560539) has the molecular formula C54H96O54S10 and a molecular weight of 1929.98 g/mol. Its IUPAC name is [(2S,4S,5S)-5-[(2S,4S,5R)-3,4-disulfooxy-5-(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-2-[(3R,4S,6R)-6-[(3S,6S)-6-[(3S,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(trioxidanylsulfanyloxymethyl)oxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,4S,5S)-5-[(2S,4S,5R)-3,4-disulfooxy-5-(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-2-[(3R,4S,6R)-6-[(3S,6S)-6-[(3S,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(trioxidanylsulfanyloxymethyl)oxan-3-yl] hydrogen sulfate
• PubChem CID: 91560539
• Molecular Formula: C54H96O54S10
• Molecular Weight: 1929.98 g/mol
• Exact Mass: 1928.20
• IUPAC Name: [(2S,4S,5S)-5-[(2S,4S,5R)-3,4-disulfooxy-5-(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-2-[(3R,4S,6R)-6-[(3S,6S)-6-[(3S,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(trioxidanylsulfanyloxymethyl)oxan-3-yl] hydrogen sulfate
• SMILES: CCC1O[C@@H](O[C@@H]2C(CC)O[C@@H](O[C@@H]3C(CC)O[C@@H](C)C(C)[C@H]3C)C(C)[C@H]2C)C(C)C(C)[C@@H]1O[C@H]1OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(COSOOO)[C@@H](O[C@@H]3OC(COSOOO)[C@@H](O[C@@H]4OC(COSOOO)[C@@H](OSOOO)[C@H](OS(=O)(=O)O)C4OS(=O)(=O)O)[C@H](O)C3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)C2OS(=O)(=O)O)C(C)C1C
• InChI: InChI=1S/C54H96O54S10/c1-13-29-37(21(5)20(4)28(12)82-29)89-49-25(9)22(6)38(30(14-2)83-49)90-50-26(10)23(7)39(31(15-3)84-50)91-51-27(11)24(8)40(35(85-51)19-81-113(60,61)62)92-53-47(99-117(72,73)74)45(97-115(66,67)68)42(33(87-53)17-79-110-106-102-57)94-52-44(96-114(63,64)65)36(55)41(32(86-52)16-78-109-105-101-56)93-54-48(100-118(75,76)77)46(98-116(69,70)71)43(95-112-108-104-59)34(88-54)18-80-111-107-103-58/h20-59H,13-19H2,1-12H3,(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/t20?,21-,22-,23?,24?,25?,26?,27?,28+,29?,30?,31?,32?,33?,34?,35?,36+,37+,38+,39+,40+,41-,42-,43-,44?,45+,46+,47?,48?,49+,50+,51-,52+,53+,54+/m1/s1
• InChIKey: DMIKCPAKRKUEIQ-LQKZUQMFSA-N
• XLogP: 2.25
• TPSA: 713.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 52
• Rotatable Bonds: 47
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1929.98
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-5-[(2S,4S,5R)-3,4-disulfooxy-5-(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-2-[(3R,4S,6R)-6-[(3S,6S)-6-[(3S,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(trioxidanylsulfanyloxymethyl)oxan-3-yl] hydrogen sulfate?

The IUPAC name of [(2S,4S,5S)-5-[(2S,4S,5R)-3,4-disulfooxy-5-(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-2-[(3R,4S,6R)-6-[(3S,6S)-6-[(3S,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(trioxidanylsulfanyloxymethyl)oxan-3-yl] hydrogen sulfate (CID 91560539) is [(2S,4S,5S)-5-[(2S,4S,5R)-3,4-disulfooxy-5-(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-2-[(3R,4S,6R)-6-[(3S,6S)-6-[(3S,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(trioxidanylsulfanyloxymethyl)oxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(2S,4S,5S)-5-[(2S,4S,5R)-3,4-disulfooxy-5-(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-2-[(3R,4S,6R)-6-[(3S,6S)-6-[(3S,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(trioxidanylsulfanyloxymethyl)oxan-3-yl] hydrogen sulfate?

The canonical SMILES for [(2S,4S,5S)-5-[(2S,4S,5R)-3,4-disulfooxy-5-(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-2-[(3R,4S,6R)-6-[(3S,6S)-6-[(3S,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(trioxidanylsulfanyloxymethyl)oxan-3-yl] hydrogen sulfate is CCC1O[C@@H](O[C@@H]2C(CC)O[C@@H](O[C@@H]3C(CC)O[C@@H](C)C(C)[C@H]3C)C(C)[C@H]2C)C(C)C(C)[C@@H]1O[C@H]1OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(COSOOO)[C@@H](O[C@@H]3OC(COSOOO)[C@@H](O[C@@H]4OC(COSOOO)[C@@H](OSOOO)[C@H](OS(=O)(=O)O)C4OS(=O)(=O)O)[C@H](O)C3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)C2OS(=O)(=O)O)C(C)C1C.

What is the InChIKey of [(2S,4S,5S)-5-[(2S,4S,5R)-3,4-disulfooxy-5-(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-2-[(3R,4S,6R)-6-[(3S,6S)-6-[(3S,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(trioxidanylsulfanyloxymethyl)oxan-3-yl] hydrogen sulfate?

The InChIKey is DMIKCPAKRKUEIQ-LQKZUQMFSA-N. The full InChI is InChI=1S/C54H96O54S10/c1-13-29-37(21(5)20(4)28(12)82-29)89-49-25(9)22(6)38(30(14-2)83-49)90-50-26(10)23(7)39(31(15-3)84-50)91-51-27(11)24(8)40(35(85-51)19-81-113(60,61)62)92-53-47(99-117(72,73)74)45(97-115(66,67)68)42(33(87-53)17-79-110-106-102-57)94-52-44(96-114(63,64)65)36(55)41(32(86-52)16-78-109-105-101-56)93-54-48(100-118(75,76)77)46(98-116(69,70)71)43(95-112-108-104-59)34(88-54)18-80-111-107-103-58/h20-59H,13-19H2,1-12H3,(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/t20?,21-,22-,23?,24?,25?,26?,27?,28+,29?,30?,31?,32?,33?,34?,35?,36+,37+,38+,39+,40+,41-,42-,43-,44?,45+,46+,47?,48?,49+,50+,51-,52+,53+,54+/m1/s1.

What are the key properties of [(2S,4S,5S)-5-[(2S,4S,5R)-3,4-disulfooxy-5-(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-2-[(3R,4S,6R)-6-[(3S,6S)-6-[(3S,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(trioxidanylsulfanyloxymethyl)oxan-3-yl] hydrogen sulfate?

[(2S,4S,5S)-5-[(2S,4S,5R)-3,4-disulfooxy-5-(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-2-[(3R,4S,6R)-6-[(3S,6S)-6-[(3S,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(trioxidanylsulfanyloxymethyl)oxan-3-yl] hydrogen sulfate has a molecular weight of 1929.98 g/mol, XLogP of 2.25, 47 rotatable bonds, 11 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5S)-5-[(2S,4S,5R)-3,4-disulfooxy-5-(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-2-[(3R,4S,6R)-6-[(3S,6S)-6-[(3S,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(trioxidanylsulfanyloxymethyl)oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 91560539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).