[34-[5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-(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

C66H100O29S2 — CID 72951742

IUPAC[34-[5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-(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
SMILESC=CCC(=C)C=CC(C)(O)C1OC2CC3OC4CC5OC6CC7OC8CC9OC%10CC%11OC(C)(CCCOS(=O)(=O)O)C(OS(=O)(=O)O)CC%11OC%10CC9OC8CCC7(C)OC6(C)CCC(C)C5OC4C(OC4OC(COC5OC(CO)C(O)C5O)C(O)C4O)C3(C)OC2CC1=C
InChIInChI=1S/C66H100O29S2/c1-10-12-31(2)13-17-62(5,72)58-33(4)21-42-41(87-58)27-51-66(9,93-42)59(91-61-55(71)53(69)47(89-61)30-79-60-54(70)52(68)46(29-67)88-60)57-45(86-51)25-44-56(90-57)32(3)14-18-64(7)49(85-44)28-48-65(8,95-64)19-15-34-35(84-48)22-37-36(81-34)23-38-39(82-37)24-43-40(83-38)26-50(94-97(76,77)78)63(6,92-43)16-11-20-80-96(73,74)75/h10,13,17,32,34-61,67-72H,1-2,4,11-12,14-16,18-30H2,3,5-9H3,(H,73,74,75)(H,76,77,78)
InChIKeyUQLFWFTXAWHFED-UHFFFAOYSA-N
MW1421.63 g/mol
LogP2.38
Rot. Bonds18

About [34-[5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-(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

[34-[5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-(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 72951742) has the molecular formula C66H100O29S2 and a molecular weight of 1421.63 g/mol. Its IUPAC name is [34-[5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-(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[34-[5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-(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 CID72951742
Molecular FormulaC66H100O29S2
Molecular Weight1421.63 g/mol
Exact Mass1420.58
IUPAC Name[34-[5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-(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
SMILESC=CCC(=C)C=CC(C)(O)C1OC2CC3OC4CC5OC6CC7OC8CC9OC%10CC%11OC(C)(CCCOS(=O)(=O)O)C(OS(=O)(=O)O)CC%11OC%10CC9OC8CCC7(C)OC6(C)CCC(C)C5OC4C(OC4OC(COC5OC(CO)C(O)C5O)C(O)C4O)C3(C)OC2CC1=C
InChIInChI=1S/C66H100O29S2/c1-10-12-31(2)13-17-62(5,72)58-33(4)21-42-41(87-58)27-51-66(9,93-42)59(91-61-55(71)53(69)47(89-61)30-79-60-54(70)52(68)46(29-67)88-60)57-45(86-51)25-44-56(90-57)32(3)14-18-64(7)49(85-44)28-48-65(8,95-64)19-15-34-35(84-48)22-37-36(81-34)23-38-39(82-37)24-43-40(83-38)26-50(94-97(76,77)78)63(6,92-43)16-11-20-80-96(73,74)75/h10,13,17,32,34-61,67-72H,1-2,4,11-12,14-16,18-30H2,3,5-9H3,(H,73,74,75)(H,76,77,78)
InChIKeyUQLFWFTXAWHFED-UHFFFAOYSA-N
XLogP2.38
TPSA387.03 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.63
LogP ≤ 52.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

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'}

Analyze [34-[5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-(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 with MolForge

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Related Compounds

[(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
[(1R,3S,5R,7S,9R,11S,13R,14R,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-[(2R,3R,4R,5S)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-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 163106202
[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30R,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(2S,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-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 134739813
[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(E,2R)-2-hydroxy-5-oxohex-3-en-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-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 53357022
[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39S,41R,43S,45R,47S)-33-hydroxy-39-[(2R,3E)-2-hydroxy-5-(hydroxymethyl)hexa-3,5-dien-2-yl]-13,25,27,29,34-pentamethyl-38-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] hydrogen sulfate
CID 71578008
[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-40-[(2R,3E)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-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 14631861
[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35S,37S,40S,42R,44S,46R,48S)-40-[(2R,3E,6R)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-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 177388701
[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxyhexa-3,5-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-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 53356910
2-(11,15-dihydroxy-12,14,19,22,24,35,36-heptamethyl-35-sulfooxy-4,8,13,17,23,28,32,37,41,45-decaoxadecacyclo[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]pentatetracontan-36-yl)ethyl hydrogen sulfate
CID 163107136
[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] hydrogen sulfate
CID 156616700
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4R)-4,6-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91850592
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,2R,4aS,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162888033

Frequently Asked Questions

What is the IUPAC name of [34-[5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-(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 [34-[5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-(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 72951742) is [34-[5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-(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 [34-[5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-(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 [34-[5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-(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=CC(C)(O)C1OC2CC3OC4CC5OC6CC7OC8CC9OC%10CC%11OC(C)(CCCOS(=O)(=O)O)C(OS(=O)(=O)O)CC%11OC%10CC9OC8CCC7(C)OC6(C)CCC(C)C5OC4C(OC4OC(COC5OC(CO)C(O)C5O)C(O)C4O)C3(C)OC2CC1=C.
What is the InChIKey of [34-[5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-(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 UQLFWFTXAWHFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H100O29S2/c1-10-12-31(2)13-17-62(5,72)58-33(4)21-42-41(87-58)27-51-66(9,93-42)59(91-61-55(71)53(69)47(89-61)30-79-60-54(70)52(68)46(29-67)88-60)57-45(86-51)25-44-56(90-57)32(3)14-18-64(7)49(85-44)28-48-65(8,95-64)19-15-34-35(84-48)22-37-36(81-34)23-38-39(82-37)24-43-40(83-38)26-50(94-97(76,77)78)63(6,92-43)16-11-20-80-96(73,74)75/h10,13,17,32,34-61,67-72H,1-2,4,11-12,14-16,18-30H2,3,5-9H3,(H,73,74,75)(H,76,77,78).
What are the key properties of [34-[5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-(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?
[34-[5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-(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 1421.63 g/mol, XLogP of 2.38, 18 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [34-[5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-40-(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 72951742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).