[4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate

C63H110O24 — CID 85125594

IUPAC[4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(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-(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(C)C(O)C5O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C63H110O24/c1-10-13-15-16-17-18-21-24-28-32-41(64)81-51-37(7)77-60(49(72)47(51)70)85-53-39(9)79-63(57(83-58(74)34(4)12-3)56(53)87-59-48(71)45(68)43(66)35(5)75-59)84-52-38(8)78-62-55(50(52)73)82-42(65)33-29-25-22-19-20-23-27-31-40(30-26-14-11-2)80-61-54(86-62)46(69)44(67)36(6)76-61/h34-40,43-57,59-63,66-73H,10-33H2,1-9H3
InChIKeyGHVUZHWERYBEGZ-UHFFFAOYSA-N
MW1251.55 g/mol
LogP5.33
Rot. Bonds24

About [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(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-(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-5,24-dimethyl-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 85125594) has the molecular formula C63H110O24 and a molecular weight of 1251.55 g/mol. Its IUPAC name is [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(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-(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-5,24-dimethyl-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 CID85125594
Molecular FormulaC63H110O24
Molecular Weight1251.55 g/mol
Exact Mass1250.74
IUPAC Name[4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(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-(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(C)C(O)C5O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C63H110O24/c1-10-13-15-16-17-18-21-24-28-32-41(64)81-51-37(7)77-60(49(72)47(51)70)85-53-39(9)79-63(57(83-58(74)34(4)12-3)56(53)87-59-48(71)45(68)43(66)35(5)75-59)84-52-38(8)78-62-55(50(52)73)82-42(65)33-29-25-22-19-20-23-27-31-40(30-26-14-11-2)80-61-54(86-62)46(69)44(67)36(6)76-61/h34-40,43-57,59-63,66-73H,10-33H2,1-9H3
InChIKeyGHVUZHWERYBEGZ-UHFFFAOYSA-N
XLogP5.33
TPSA333.04 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001251.55
LogP ≤ 55.33
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 [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate with MolForge

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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-5,24-dimethyl-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-5,24-dimethyl-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 85125594) is [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(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-(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-5,24-dimethyl-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-5,24-dimethyl-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(C)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-5,24-dimethyl-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 GHVUZHWERYBEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H110O24/c1-10-13-15-16-17-18-21-24-28-32-41(64)81-51-37(7)77-60(49(72)47(51)70)85-53-39(9)79-63(57(83-58(74)34(4)12-3)56(53)87-59-48(71)45(68)43(66)35(5)75-59)84-52-38(8)78-62-55(50(52)73)82-42(65)33-29-25-22-19-20-23-27-31-40(30-26-14-11-2)80-61-54(86-62)46(69)44(67)36(6)76-61/h34-40,43-57,59-63,66-73H,10-33H2,1-9H3.
What are the key properties of [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(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-(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-5,24-dimethyl-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 1251.55 g/mol, XLogP of 5.33, 24 rotatable bonds, 8 hydrogen bond donors, and 24 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-5,24-dimethyl-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 85125594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).