[(13R,25R,27S,30S,35S)-34-[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(3-sulfooxypropyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate

C71H108O33S2 — CID 25081293

About [(13R,25R,27S,30S,35S)-34-[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(3-sulfooxypropyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate

[(13R,25R,27S,30S,35S)-34-[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(3-sulfooxypropyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate (PubChem CID 25081293) has the molecular formula C71H108O33S2 and a molecular weight of 1553.75 g/mol. Its IUPAC name is [(13R,25R,27S,30S,35S)-34-[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(3-sulfooxypropyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(13R,25R,27S,30S,35S)-34-[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(3-sulfooxypropyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate
• PubChem CID: 25081293
• Molecular Formula: C71H108O33S2
• Molecular Weight: 1553.75 g/mol
• Exact Mass: 1552.62
• IUPAC Name: [(13R,25R,27S,30S,35S)-34-[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(3-sulfooxypropyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate
• SMILES: C=CCC(=C)/C=C/[C@@](C)(O)C1OC2CC3OC4CC5OC6CC7OC8CC9OC%10CC%11O[C@](C)(CCCOS(=O)(=O)O)C(OS(=O)(=O)O)CC%11OC%10CC9OC8CC[C@@]7(C)O[C@@]6(C)CC[C@H](C)C5OC4C(O[C@H]4O[C@@H](CO[C@H]5O[C@@H](CO[C@H]6O[C@@H](CO)C(O)C6O)C(O)C5O)C(O)C4O)[C@@]3(C)OC2CC1=C
• InChI: InChI=1S/C71H108O33S2/c1-10-12-32(2)13-17-67(5,79)62-34(4)21-43-42(95-62)27-53-71(9,102-43)63(100-66-59(78)56(75)49(98-66)31-87-65-58(77)55(74)48(97-65)30-86-64-57(76)54(73)47(29-72)96-64)61-46(94-53)25-45-60(99-61)33(3)14-18-69(7)51(93-45)28-50-70(8,104-69)19-15-35-36(92-50)22-38-37(89-35)23-39-40(90-38)24-44-41(91-39)26-52(103-106(83,84)85)68(6,101-44)16-11-20-88-105(80,81)82/h10,13,17,33,35-66,72-79H,1-2,4,11-12,14-16,18-31H2,3,5-9H3,(H,80,81,82)(H,83,84,85)/b17-13+/t33-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47-,48-,49-,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64-,65-,66+,67+,68+,69-,70+,71-/m0/s1
• InChIKey: ZJTITASPJMPBKT-KZRHPWDKSA-N
• XLogP: 0.84
• TPSA: 445.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1553.75
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(13R,25R,27S,30S,35S)-34-[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(3-sulfooxypropyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate?

The IUPAC name of [(13R,25R,27S,30S,35S)-34-[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(3-sulfooxypropyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate (CID 25081293) is [(13R,25R,27S,30S,35S)-34-[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(3-sulfooxypropyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate.

What is the SMILES notation for [(13R,25R,27S,30S,35S)-34-[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(3-sulfooxypropyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate?

The canonical SMILES for [(13R,25R,27S,30S,35S)-34-[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(3-sulfooxypropyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate is C=CCC(=C)/C=C/[C@@](C)(O)C1OC2CC3OC4CC5OC6CC7OC8CC9OC%10CC%11O[C@](C)(CCCOS(=O)(=O)O)C(OS(=O)(=O)O)CC%11OC%10CC9OC8CC[C@@]7(C)O[C@@]6(C)CC[C@H](C)C5OC4C(O[C@H]4O[C@@H](CO[C@H]5O[C@@H](CO[C@H]6O[C@@H](CO)C(O)C6O)C(O)C5O)C(O)C4O)[C@@]3(C)OC2CC1=C.

What is the InChIKey of [(13R,25R,27S,30S,35S)-34-[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(3-sulfooxypropyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate?

The InChIKey is ZJTITASPJMPBKT-KZRHPWDKSA-N. The full InChI is InChI=1S/C71H108O33S2/c1-10-12-32(2)13-17-67(5,79)62-34(4)21-43-42(95-62)27-53-71(9,102-43)63(100-66-59(78)56(75)49(98-66)31-87-65-58(77)55(74)48(97-65)30-86-64-57(76)54(73)47(29-72)96-64)61-46(94-53)25-45-60(99-61)33(3)14-18-69(7)51(93-45)28-50-70(8,104-69)19-15-35-36(92-50)22-38-37(89-35)23-39-40(90-38)24-44-41(91-39)26-52(103-106(83,84)85)68(6,101-44)16-11-20-88-105(80,81)82/h10,13,17,33,35-66,72-79H,1-2,4,11-12,14-16,18-31H2,3,5-9H3,(H,80,81,82)(H,83,84,85)/b17-13+/t33-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47-,48-,49-,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64-,65-,66+,67+,68+,69-,70+,71-/m0/s1.

What are the key properties of [(13R,25R,27S,30S,35S)-34-[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(3-sulfooxypropyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate?

[(13R,25R,27S,30S,35S)-34-[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(3-sulfooxypropyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate has a molecular weight of 1553.75 g/mol, XLogP of 0.84, 21 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(13R,25R,27S,30S,35S)-34-[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(3-sulfooxypropyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate is sourced from PubChem (CID 25081293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).