1,3,4,5,6-pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate

C41H72O15 — CID 162842161

IUPAC1,3,4,5,6-pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate
SMILESCCC(C)CC(C)C=C(C)C(OC1OC(CO)C(O)C(O)C1O)C(C)C=C(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)C(=O)OC(CO)C(O)C(O)C(O)CO
InChIInChI=1S/C41H72O15/c1-11-20(2)12-21(3)13-26(8)39(56-41-38(52)37(51)36(50)31(19-44)55-41)27(9)15-24(6)32(46)22(4)14-23(5)33(47)25(7)16-28(10)40(53)54-30(18-43)35(49)34(48)29(45)17-42/h13-16,20-22,25,27,29-39,41-52H,11-12,17-19H2,1-10H3
InChIKeyXFUDLQUFBZRZQN-UHFFFAOYSA-N
MW805.01 g/mol
LogP0.64
Rot. Bonds23

About 1,3,4,5,6-pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate

1,3,4,5,6-pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate (PubChem CID 162842161) has the molecular formula C41H72O15 and a molecular weight of 805.01 g/mol. Its IUPAC name is 1,3,4,5,6-pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate.

Molecular Properties

Compound Name1,3,4,5,6-pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate
PubChem CID162842161
Molecular FormulaC41H72O15
Molecular Weight805.01 g/mol
Exact Mass804.49
IUPAC Name1,3,4,5,6-pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate
SMILESCCC(C)CC(C)C=C(C)C(OC1OC(CO)C(O)C(O)C1O)C(C)C=C(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)C(=O)OC(CO)C(O)C(O)C(O)CO
InChIInChI=1S/C41H72O15/c1-11-20(2)12-21(3)13-26(8)39(56-41-38(52)37(51)36(50)31(19-44)55-41)27(9)15-24(6)32(46)22(4)14-23(5)33(47)25(7)16-28(10)40(53)54-30(18-43)35(49)34(48)29(45)17-42/h13-16,20-22,25,27,29-39,41-52H,11-12,17-19H2,1-10H3
InChIKeyXFUDLQUFBZRZQN-UHFFFAOYSA-N
XLogP0.64
TPSA267.29 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.01
LogP ≤ 50.64
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,3,4,5,6-pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6-pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate?
The IUPAC name of 1,3,4,5,6-pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate (CID 162842161) is 1,3,4,5,6-pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate.
What is the SMILES notation for 1,3,4,5,6-pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate?
The canonical SMILES for 1,3,4,5,6-pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate is CCC(C)CC(C)C=C(C)C(OC1OC(CO)C(O)C(O)C1O)C(C)C=C(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)C(=O)OC(CO)C(O)C(O)C(O)CO.
What is the InChIKey of 1,3,4,5,6-pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate?
The InChIKey is XFUDLQUFBZRZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H72O15/c1-11-20(2)12-21(3)13-26(8)39(56-41-38(52)37(51)36(50)31(19-44)55-41)27(9)15-24(6)32(46)22(4)14-23(5)33(47)25(7)16-28(10)40(53)54-30(18-43)35(49)34(48)29(45)17-42/h13-16,20-22,25,27,29-39,41-52H,11-12,17-19H2,1-10H3.
What are the key properties of 1,3,4,5,6-pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate?
1,3,4,5,6-pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate has a molecular weight of 805.01 g/mol, XLogP of 0.64, 23 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,6-pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate is sourced from PubChem (CID 162842161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).