[4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate

C63H110O25 — CID 85112472

IUPAC[4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)OC(CO)C(O)C5O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C63H110O25/c1-9-12-14-15-16-17-20-23-27-31-41(65)82-51-36(6)77-60(49(73)47(51)71)86-53-38(8)79-63(57(84-58(75)34(4)11-3)56(53)88-59-48(72)45(69)43(67)35(5)76-59)85-52-37(7)78-61-55(50(52)74)83-42(66)32-28-24-21-18-19-22-26-30-39(29-25-13-10-2)80-62-54(87-61)46(70)44(68)40(33-64)81-62/h34-40,43-57,59-64,67-74H,9-33H2,1-8H3
InChIKeyZEVJZHRJNZKVGI-UHFFFAOYSA-N
MW1267.55 g/mol
LogP4.30
Rot. Bonds25

About [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate

[4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate (PubChem CID 85112472) has the molecular formula C63H110O25 and a molecular weight of 1267.55 g/mol. Its IUPAC name is [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate.

Molecular Properties

Compound Name[4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate
PubChem CID85112472
Molecular FormulaC63H110O25
Molecular Weight1267.55 g/mol
Exact Mass1266.73
IUPAC Name[4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)OC(CO)C(O)C5O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C63H110O25/c1-9-12-14-15-16-17-20-23-27-31-41(65)82-51-36(6)77-60(49(73)47(51)71)86-53-38(8)79-63(57(84-58(75)34(4)11-3)56(53)88-59-48(72)45(69)43(67)35(5)76-59)85-52-37(7)78-61-55(50(52)74)83-42(66)32-28-24-21-18-19-22-26-30-39(29-25-13-10-2)80-62-54(87-61)46(70)44(68)40(33-64)81-62/h34-40,43-57,59-64,67-74H,9-33H2,1-8H3
InChIKeyZEVJZHRJNZKVGI-UHFFFAOYSA-N
XLogP4.30
TPSA353.27 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.55
LogP ≤ 54.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate with MolForge

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CID 118717809

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate?
The IUPAC name of [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate (CID 85112472) is [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate.
What is the SMILES notation for [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate?
The canonical SMILES for [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)OC(CO)C(O)C5O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O.
What is the InChIKey of [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate?
The InChIKey is ZEVJZHRJNZKVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H110O25/c1-9-12-14-15-16-17-20-23-27-31-41(65)82-51-36(6)77-60(49(73)47(51)71)86-53-38(8)79-63(57(84-58(75)34(4)11-3)56(53)88-59-48(72)45(69)43(67)35(5)76-59)85-52-37(7)78-61-55(50(52)74)83-42(66)32-28-24-21-18-19-22-26-30-39(29-25-13-10-2)80-62-54(87-61)46(70)44(68)40(33-64)81-62/h34-40,43-57,59-64,67-74H,9-33H2,1-8H3.
What are the key properties of [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate?
[4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate has a molecular weight of 1267.55 g/mol, XLogP of 4.30, 25 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate is sourced from PubChem (CID 85112472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).