[(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate

C42H58O8 — CID 155532149

IUPAC[(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C\CC/C(C)=C\C(=O)C[C@@]23C(=O)O[C@@H]([C@@H]1C(C)C)[C@@H]2CC(C)=C1CCC2=CCC[C@@](C)(OC2=O)[C@@H](O)CC/C(C)=C\[C@@H]13
InChIInChI=1S/C42H58O8/c1-24(2)37-35(48-29(7)43)21-26(4)12-9-11-25(3)19-31(44)23-42-33-20-27(5)14-17-36(45)41(8)18-10-13-30(39(46)50-41)15-16-32(33)28(6)22-34(42)38(37)49-40(42)47/h12-13,19-20,24,33-38,45H,9-11,14-18,21-23H2,1-8H3/b25-19-,26-12-,27-20-/t33-,34-,35-,36-,37+,38+,41+,42-/m0/s1
InChIKeyMZRZMYHPQXLGNV-NKCDPPGNSA-N
MW690.92 g/mol
LogP7.99
Rot. Bonds2

About [(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate

[(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate (PubChem CID 155532149) has the molecular formula C42H58O8 and a molecular weight of 690.92 g/mol. Its IUPAC name is [(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate
PubChem CID155532149
Molecular FormulaC42H58O8
Molecular Weight690.92 g/mol
Exact Mass690.41
IUPAC Name[(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C\CC/C(C)=C\C(=O)C[C@@]23C(=O)O[C@@H]([C@@H]1C(C)C)[C@@H]2CC(C)=C1CCC2=CCC[C@@](C)(OC2=O)[C@@H](O)CC/C(C)=C\[C@@H]13
InChIInChI=1S/C42H58O8/c1-24(2)37-35(48-29(7)43)21-26(4)12-9-11-25(3)19-31(44)23-42-33-20-27(5)14-17-36(45)41(8)18-10-13-30(39(46)50-41)15-16-32(33)28(6)22-34(42)38(37)49-40(42)47/h12-13,19-20,24,33-38,45H,9-11,14-18,21-23H2,1-8H3/b25-19-,26-12-,27-20-/t33-,34-,35-,36-,37+,38+,41+,42-/m0/s1
InChIKeyMZRZMYHPQXLGNV-NKCDPPGNSA-N
XLogP7.99
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate?
The IUPAC name of [(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate (CID 155532149) is [(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate.
What is the SMILES notation for [(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate?
The canonical SMILES for [(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate is CC(=O)O[C@H]1C/C(C)=C\CC/C(C)=C\C(=O)C[C@@]23C(=O)O[C@@H]([C@@H]1C(C)C)[C@@H]2CC(C)=C1CCC2=CCC[C@@](C)(OC2=O)[C@@H](O)CC/C(C)=C\[C@@H]13.
What is the InChIKey of [(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate?
The InChIKey is MZRZMYHPQXLGNV-NKCDPPGNSA-N. The full InChI is InChI=1S/C42H58O8/c1-24(2)37-35(48-29(7)43)21-26(4)12-9-11-25(3)19-31(44)23-42-33-20-27(5)14-17-36(45)41(8)18-10-13-30(39(46)50-41)15-16-32(33)28(6)22-34(42)38(37)49-40(42)47/h12-13,19-20,24,33-38,45H,9-11,14-18,21-23H2,1-8H3/b25-19-,26-12-,27-20-/t33-,34-,35-,36-,37+,38+,41+,42-/m0/s1.
What are the key properties of [(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate?
[(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate has a molecular weight of 690.92 g/mol, XLogP of 7.99, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate is sourced from PubChem (CID 155532149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).