methyl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(10E,14E,18E,20R,21R)-12,16,20-trihydroxy-3,5,7,9,11,13,15,17,19,21-decamethyl-22-oxo-22-[(2S,3S,4S)-2,3,4,5-tetrahydroxypentoxy]docosa-10,14,18-trien-8-yl]oxyoxane-2-carboxylate

C44H78O16 — CID 44583994

IUPACmethyl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(10E,14E,18E,20R,21R)-12,16,20-trihydroxy-3,5,7,9,11,13,15,17,19,21-decamethyl-22-oxo-22-[(2S,3S,4S)-2,3,4,5-tetrahydroxypentoxy]docosa-10,14,18-trien-8-yl]oxyoxane-2-carboxylate
SMILESCCC(C)CC(C)CC(C)C(O[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@@H]1O)C(C)/C=C(\C)C(O)C(C)/C=C(\C)C(O)C(C)/C=C(\C)[C@H](O)[C@@H](C)C(=O)OC[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C44H78O16/c1-13-21(2)14-22(3)15-28(9)40(59-44-39(54)37(52)38(53)41(60-44)43(56)57-12)29(10)18-26(7)34(49)24(5)16-23(4)33(48)25(6)17-27(8)35(50)30(11)42(55)58-20-32(47)36(51)31(46)19-45/h16-18,21-22,24-25,28-41,44-54H,13-15,19-20H2,1-12H3/b23-16+,26-18+,27-17+/t21?,22?,24?,25?,28?,29?,30-,31+,32+,33?,34?,35+,36+,37+,38+,39+,40?,41+,44-/m1/s1
InChIKeyFTCFVUCNUJLMGV-SXUJVISNSA-N
MW863.09 g/mol
LogP1.53
Rot. Bonds25

About methyl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(10E,14E,18E,20R,21R)-12,16,20-trihydroxy-3,5,7,9,11,13,15,17,19,21-decamethyl-22-oxo-22-[(2S,3S,4S)-2,3,4,5-tetrahydroxypentoxy]docosa-10,14,18-trien-8-yl]oxyoxane-2-carboxylate

methyl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(10E,14E,18E,20R,21R)-12,16,20-trihydroxy-3,5,7,9,11,13,15,17,19,21-decamethyl-22-oxo-22-[(2S,3S,4S)-2,3,4,5-tetrahydroxypentoxy]docosa-10,14,18-trien-8-yl]oxyoxane-2-carboxylate (PubChem CID 44583994) has the molecular formula C44H78O16 and a molecular weight of 863.09 g/mol. Its IUPAC name is methyl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(10E,14E,18E,20R,21R)-12,16,20-trihydroxy-3,5,7,9,11,13,15,17,19,21-decamethyl-22-oxo-22-[(2S,3S,4S)-2,3,4,5-tetrahydroxypentoxy]docosa-10,14,18-trien-8-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(10E,14E,18E,20R,21R)-12,16,20-trihydroxy-3,5,7,9,11,13,15,17,19,21-decamethyl-22-oxo-22-[(2S,3S,4S)-2,3,4,5-tetrahydroxypentoxy]docosa-10,14,18-trien-8-yl]oxyoxane-2-carboxylate
PubChem CID44583994
Molecular FormulaC44H78O16
Molecular Weight863.09 g/mol
Exact Mass862.53
IUPAC Namemethyl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(10E,14E,18E,20R,21R)-12,16,20-trihydroxy-3,5,7,9,11,13,15,17,19,21-decamethyl-22-oxo-22-[(2S,3S,4S)-2,3,4,5-tetrahydroxypentoxy]docosa-10,14,18-trien-8-yl]oxyoxane-2-carboxylate
SMILESCCC(C)CC(C)CC(C)C(O[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@@H]1O)C(C)/C=C(\C)C(O)C(C)/C=C(\C)C(O)C(C)/C=C(\C)[C@H](O)[C@@H](C)C(=O)OC[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C44H78O16/c1-13-21(2)14-22(3)15-28(9)40(59-44-39(54)37(52)38(53)41(60-44)43(56)57-12)29(10)18-26(7)34(49)24(5)16-23(4)33(48)25(6)17-27(8)35(50)30(11)42(55)58-20-32(47)36(51)31(46)19-45/h16-18,21-22,24-25,28-41,44-54H,13-15,19-20H2,1-12H3/b23-16+,26-18+,27-17+/t21?,22?,24?,25?,28?,29?,30-,31+,32+,33?,34?,35+,36+,37+,38+,39+,40?,41+,44-/m1/s1
InChIKeyFTCFVUCNUJLMGV-SXUJVISNSA-N
XLogP1.53
TPSA273.36 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.09
LogP ≤ 51.53
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(10E,14E,18E,20R,21R)-12,16,20-trihydroxy-3,5,7,9,11,13,15,17,19,21-decamethyl-22-oxo-22-[(2S,3S,4S)-2,3,4,5-tetrahydroxypentoxy]docosa-10,14,18-trien-8-yl]oxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(10E,14E,18E,20R,21R)-12,16,20-trihydroxy-3,5,7,9,11,13,15,17,19,21-decamethyl-22-oxo-22-[(2S,3S,4S)-2,3,4,5-tetrahydroxypentoxy]docosa-10,14,18-trien-8-yl]oxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(10E,14E,18E,20R,21R)-12,16,20-trihydroxy-3,5,7,9,11,13,15,17,19,21-decamethyl-22-oxo-22-[(2S,3S,4S)-2,3,4,5-tetrahydroxypentoxy]docosa-10,14,18-trien-8-yl]oxyoxane-2-carboxylate (CID 44583994) is methyl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(10E,14E,18E,20R,21R)-12,16,20-trihydroxy-3,5,7,9,11,13,15,17,19,21-decamethyl-22-oxo-22-[(2S,3S,4S)-2,3,4,5-tetrahydroxypentoxy]docosa-10,14,18-trien-8-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(10E,14E,18E,20R,21R)-12,16,20-trihydroxy-3,5,7,9,11,13,15,17,19,21-decamethyl-22-oxo-22-[(2S,3S,4S)-2,3,4,5-tetrahydroxypentoxy]docosa-10,14,18-trien-8-yl]oxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(10E,14E,18E,20R,21R)-12,16,20-trihydroxy-3,5,7,9,11,13,15,17,19,21-decamethyl-22-oxo-22-[(2S,3S,4S)-2,3,4,5-tetrahydroxypentoxy]docosa-10,14,18-trien-8-yl]oxyoxane-2-carboxylate is CCC(C)CC(C)CC(C)C(O[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@@H]1O)C(C)/C=C(\C)C(O)C(C)/C=C(\C)C(O)C(C)/C=C(\C)[C@H](O)[C@@H](C)C(=O)OC[C@H](O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of methyl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(10E,14E,18E,20R,21R)-12,16,20-trihydroxy-3,5,7,9,11,13,15,17,19,21-decamethyl-22-oxo-22-[(2S,3S,4S)-2,3,4,5-tetrahydroxypentoxy]docosa-10,14,18-trien-8-yl]oxyoxane-2-carboxylate?
The InChIKey is FTCFVUCNUJLMGV-SXUJVISNSA-N. The full InChI is InChI=1S/C44H78O16/c1-13-21(2)14-22(3)15-28(9)40(59-44-39(54)37(52)38(53)41(60-44)43(56)57-12)29(10)18-26(7)34(49)24(5)16-23(4)33(48)25(6)17-27(8)35(50)30(11)42(55)58-20-32(47)36(51)31(46)19-45/h16-18,21-22,24-25,28-41,44-54H,13-15,19-20H2,1-12H3/b23-16+,26-18+,27-17+/t21?,22?,24?,25?,28?,29?,30-,31+,32+,33?,34?,35+,36+,37+,38+,39+,40?,41+,44-/m1/s1.
What are the key properties of methyl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(10E,14E,18E,20R,21R)-12,16,20-trihydroxy-3,5,7,9,11,13,15,17,19,21-decamethyl-22-oxo-22-[(2S,3S,4S)-2,3,4,5-tetrahydroxypentoxy]docosa-10,14,18-trien-8-yl]oxyoxane-2-carboxylate?
methyl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(10E,14E,18E,20R,21R)-12,16,20-trihydroxy-3,5,7,9,11,13,15,17,19,21-decamethyl-22-oxo-22-[(2S,3S,4S)-2,3,4,5-tetrahydroxypentoxy]docosa-10,14,18-trien-8-yl]oxyoxane-2-carboxylate has a molecular weight of 863.09 g/mol, XLogP of 1.53, 25 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(10E,14E,18E,20R,21R)-12,16,20-trihydroxy-3,5,7,9,11,13,15,17,19,21-decamethyl-22-oxo-22-[(2S,3S,4S)-2,3,4,5-tetrahydroxypentoxy]docosa-10,14,18-trien-8-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 44583994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).