[(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate

C42H58O15 — CID 11308828

IUPAC[(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3[C@H](O[C@@H](CCC)CCCCCCC(=O)CCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](OC(C)=O)[C@@H]3O
InChIInChI=1S/C42H58O15/c1-6-15-30-19-14-9-8-13-18-29(44)21-23-32(45)50-24-31-37(55-33(46)22-20-28-16-11-10-12-17-28)38(56-40(49)25(3)7-2)35(48)41(54-31)57-39-34(47)36(52-27(5)43)26(4)51-42(39)53-30/h7,10-12,16-17,20,22,26,30-31,34-39,41-42,47-48H,6,8-9,13-15,18-19,21,23-24H2,1-5H3/b22-20+,25-7+/t26-,30+,31-,34+,35-,36+,37-,38-,39-,41+,42+/m1/s1
InChIKeyUIMJTDXGFNDFRJ-ZOHZRQPWSA-N
MW802.91 g/mol
LogP4.43
Rot. Bonds8

About [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate

[(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate (PubChem CID 11308828) has the molecular formula C42H58O15 and a molecular weight of 802.91 g/mol. Its IUPAC name is [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate
PubChem CID11308828
Molecular FormulaC42H58O15
Molecular Weight802.91 g/mol
Exact Mass802.38
IUPAC Name[(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3[C@H](O[C@@H](CCC)CCCCCCC(=O)CCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](OC(C)=O)[C@@H]3O
InChIInChI=1S/C42H58O15/c1-6-15-30-19-14-9-8-13-18-29(44)21-23-32(45)50-24-31-37(55-33(46)22-20-28-16-11-10-12-17-28)38(56-40(49)25(3)7-2)35(48)41(54-31)57-39-34(47)36(52-27(5)43)26(4)51-42(39)53-30/h7,10-12,16-17,20,22,26,30-31,34-39,41-42,47-48H,6,8-9,13-15,18-19,21,23-24H2,1-5H3/b22-20+,25-7+/t26-,30+,31-,34+,35-,36+,37-,38-,39-,41+,42+/m1/s1
InChIKeyUIMJTDXGFNDFRJ-ZOHZRQPWSA-N
XLogP4.43
TPSA199.65 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.91
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate (CID 11308828) is [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3[C@H](O[C@@H](CCC)CCCCCCC(=O)CCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](OC(C)=O)[C@@H]3O.
What is the InChIKey of [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate?
The InChIKey is UIMJTDXGFNDFRJ-ZOHZRQPWSA-N. The full InChI is InChI=1S/C42H58O15/c1-6-15-30-19-14-9-8-13-18-29(44)21-23-32(45)50-24-31-37(55-33(46)22-20-28-16-11-10-12-17-28)38(56-40(49)25(3)7-2)35(48)41(54-31)57-39-34(47)36(52-27(5)43)26(4)51-42(39)53-30/h7,10-12,16-17,20,22,26,30-31,34-39,41-42,47-48H,6,8-9,13-15,18-19,21,23-24H2,1-5H3/b22-20+,25-7+/t26-,30+,31-,34+,35-,36+,37-,38-,39-,41+,42+/m1/s1.
What are the key properties of [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate?
[(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate has a molecular weight of 802.91 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 11308828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).