[30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate

C55H94O24 — CID 72784588

IUPAC[30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate
SMILESCCCCCC1CCCCCCCCCC(=O)OC2C(OC3OC(C)C(OC(=O)C(C)C(C)O)C(O)C3O)C(C)OC(OC3C(OC(COC(=O)C(C)C(C)O)C(O)C3O)OC3C(O1)OC(C)C(O)C3O)C2OC(=O)CC(C)C
InChIInChI=1S/C55H94O24/c1-11-12-18-21-34-22-19-16-14-13-15-17-20-23-36(58)74-48-45(77-52-43(65)42(64)44(32(9)70-52)76-51(67)28(5)30(7)57)33(10)71-55(49(48)75-37(59)24-26(2)3)79-47-41(63)39(61)35(25-68-50(66)27(4)29(6)56)73-54(47)78-46-40(62)38(60)31(8)69-53(46)72-34/h26-35,38-49,52-57,60-65H,11-25H2,1-10H3
InChIKeyJTHTZSOMPITLTF-UHFFFAOYSA-N
MW1139.33 g/mol
LogP2.12
Rot. Bonds16

About [30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate

[30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate (PubChem CID 72784588) has the molecular formula C55H94O24 and a molecular weight of 1139.33 g/mol. Its IUPAC name is [30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name[30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate
PubChem CID72784588
Molecular FormulaC55H94O24
Molecular Weight1139.33 g/mol
Exact Mass1138.61
IUPAC Name[30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate
SMILESCCCCCC1CCCCCCCCCC(=O)OC2C(OC3OC(C)C(OC(=O)C(C)C(C)O)C(O)C3O)C(C)OC(OC3C(OC(COC(=O)C(C)C(C)O)C(O)C3O)OC3C(O1)OC(C)C(O)C3O)C2OC(=O)CC(C)C
InChIInChI=1S/C55H94O24/c1-11-12-18-21-34-22-19-16-14-13-15-17-20-23-36(58)74-48-45(77-52-43(65)42(64)44(32(9)70-52)76-51(67)28(5)30(7)57)33(10)71-55(49(48)75-37(59)24-26(2)3)79-47-41(63)39(61)35(25-68-50(66)27(4)29(6)56)73-54(47)78-46-40(62)38(60)31(8)69-53(46)72-34/h26-35,38-49,52-57,60-65H,11-25H2,1-10H3
InChIKeyJTHTZSOMPITLTF-UHFFFAOYSA-N
XLogP2.12
TPSA340.88 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.33
LogP ≤ 52.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate with MolForge

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Related Compounds

[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 163034358
[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-6-[[(2S)-2-methylbutanoyl]oxymethyl]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S,3S)-3-hydroxy-2-methylbutanoate
CID 11018647
[30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(2-methylbut-2-enoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate
CID 162955611
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] (2S)-2-methylbutanoate
CID 42605436
[(1S,3S,4R,5S,6R,8S,10R,11R,12R,13S,15R,17S,29S,30S,31R,33R)-30-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S)-2-methylbutanoate
CID 163039358
[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23R,24R,26R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate
CID 10819886
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-[(E)-2-methylbut-2-enoyl]oxy-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] (E)-2-methylbut-2-enoate
CID 162929751
[(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5S,6R)-5-hexadecanoyloxy-3-[(2R,3S,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-6-[[(1R,3R,4S,5S,6R,8R,10R,22R,23R,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
CID 162813143
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate
CID 102577520
[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] octanoate
CID 163075287
[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (8R)-8-hydroxydodecanoate
CID 24899658
[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate
CID 162918365

Frequently Asked Questions

What is the IUPAC name of [30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate?
The IUPAC name of [30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate (CID 72784588) is [30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate.
What is the SMILES notation for [30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate?
The canonical SMILES for [30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate is CCCCCC1CCCCCCCCCC(=O)OC2C(OC3OC(C)C(OC(=O)C(C)C(C)O)C(O)C3O)C(C)OC(OC3C(OC(COC(=O)C(C)C(C)O)C(O)C3O)OC3C(O1)OC(C)C(O)C3O)C2OC(=O)CC(C)C.
What is the InChIKey of [30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate?
The InChIKey is JTHTZSOMPITLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H94O24/c1-11-12-18-21-34-22-19-16-14-13-15-17-20-23-36(58)74-48-45(77-52-43(65)42(64)44(32(9)70-52)76-51(67)28(5)30(7)57)33(10)71-55(49(48)75-37(59)24-26(2)3)79-47-41(63)39(61)35(25-68-50(66)27(4)29(6)56)73-54(47)78-46-40(62)38(60)31(8)69-53(46)72-34/h26-35,38-49,52-57,60-65H,11-25H2,1-10H3.
What are the key properties of [30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate?
[30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate has a molecular weight of 1139.33 g/mol, XLogP of 2.12, 16 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 72784588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).