[(3R,4R,5S,8R)-3-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-4-hydroxy-8-methyl-2-oxo-1,6-dioxaspiro[4.4]nonan-8-yl] 3-hydroxybutanoate

C43H56O9 — CID 162645950

IUPAC[(3R,4R,5S,8R)-3-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-4-hydroxy-8-methyl-2-oxo-1,6-dioxaspiro[4.4]nonan-8-yl] 3-hydroxybutanoate
SMILESCC(O)CC(=O)O[C@@]1(C)CO[C@@]2(C1)OC(=O)[C@H]([C@@H]1CC[C@]34C[C@]13C=C[C@@H]1[C@@]3(C)CC=C5C[C@@H](Cc6ccccc6)OC[C@]5(C)[C@@H]3C[C@@H](O)[C@]14C)[C@H]2O
InChIInChI=1S/C43H56O9/c1-25(44)17-33(46)51-37(2)21-43(50-23-37)35(47)34(36(48)52-43)29-12-16-42-22-41(29,42)15-13-30-38(3)14-11-27-19-28(18-26-9-7-6-8-10-26)49-24-39(27,4)31(38)20-32(45)40(30,42)5/h6-11,13,15,25,28-32,34-35,44-45,47H,12,14,16-24H2,1-5H3/t25?,28-,29+,30-,31-,32-,34-,35-,37-,38-,39+,40+,41-,42-,43+/m1/s1
InChIKeyJEWQXXAPHROUJL-UKZANGCISA-N
MW716.91 g/mol
LogP5.44
Rot. Bonds6

About [(3R,4R,5S,8R)-3-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-4-hydroxy-8-methyl-2-oxo-1,6-dioxaspiro[4.4]nonan-8-yl] 3-hydroxybutanoate

[(3R,4R,5S,8R)-3-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-4-hydroxy-8-methyl-2-oxo-1,6-dioxaspiro[4.4]nonan-8-yl] 3-hydroxybutanoate (PubChem CID 162645950) has the molecular formula C43H56O9 and a molecular weight of 716.91 g/mol. Its IUPAC name is [(3R,4R,5S,8R)-3-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-4-hydroxy-8-methyl-2-oxo-1,6-dioxaspiro[4.4]nonan-8-yl] 3-hydroxybutanoate.

Molecular Properties

Compound Name[(3R,4R,5S,8R)-3-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-4-hydroxy-8-methyl-2-oxo-1,6-dioxaspiro[4.4]nonan-8-yl] 3-hydroxybutanoate
PubChem CID162645950
Molecular FormulaC43H56O9
Molecular Weight716.91 g/mol
Exact Mass716.39
IUPAC Name[(3R,4R,5S,8R)-3-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-4-hydroxy-8-methyl-2-oxo-1,6-dioxaspiro[4.4]nonan-8-yl] 3-hydroxybutanoate
SMILESCC(O)CC(=O)O[C@@]1(C)CO[C@@]2(C1)OC(=O)[C@H]([C@@H]1CC[C@]34C[C@]13C=C[C@@H]1[C@@]3(C)CC=C5C[C@@H](Cc6ccccc6)OC[C@]5(C)[C@@H]3C[C@@H](O)[C@]14C)[C@H]2O
InChIInChI=1S/C43H56O9/c1-25(44)17-33(46)51-37(2)21-43(50-23-37)35(47)34(36(48)52-43)29-12-16-42-22-41(29,42)15-13-30-38(3)14-11-27-19-28(18-26-9-7-6-8-10-26)49-24-39(27,4)31(38)20-32(45)40(30,42)5/h6-11,13,15,25,28-32,34-35,44-45,47H,12,14,16-24H2,1-5H3/t25?,28-,29+,30-,31-,32-,34-,35-,37-,38-,39+,40+,41-,42-,43+/m1/s1
InChIKeyJEWQXXAPHROUJL-UKZANGCISA-N
XLogP5.44
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.91
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S,8R)-3-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-4-hydroxy-8-methyl-2-oxo-1,6-dioxaspiro[4.4]nonan-8-yl] 3-hydroxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,8R)-3-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-4-hydroxy-8-methyl-2-oxo-1,6-dioxaspiro[4.4]nonan-8-yl] 3-hydroxybutanoate?
The IUPAC name of [(3R,4R,5S,8R)-3-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-4-hydroxy-8-methyl-2-oxo-1,6-dioxaspiro[4.4]nonan-8-yl] 3-hydroxybutanoate (CID 162645950) is [(3R,4R,5S,8R)-3-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-4-hydroxy-8-methyl-2-oxo-1,6-dioxaspiro[4.4]nonan-8-yl] 3-hydroxybutanoate.
What is the SMILES notation for [(3R,4R,5S,8R)-3-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-4-hydroxy-8-methyl-2-oxo-1,6-dioxaspiro[4.4]nonan-8-yl] 3-hydroxybutanoate?
The canonical SMILES for [(3R,4R,5S,8R)-3-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-4-hydroxy-8-methyl-2-oxo-1,6-dioxaspiro[4.4]nonan-8-yl] 3-hydroxybutanoate is CC(O)CC(=O)O[C@@]1(C)CO[C@@]2(C1)OC(=O)[C@H]([C@@H]1CC[C@]34C[C@]13C=C[C@@H]1[C@@]3(C)CC=C5C[C@@H](Cc6ccccc6)OC[C@]5(C)[C@@H]3C[C@@H](O)[C@]14C)[C@H]2O.
What is the InChIKey of [(3R,4R,5S,8R)-3-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-4-hydroxy-8-methyl-2-oxo-1,6-dioxaspiro[4.4]nonan-8-yl] 3-hydroxybutanoate?
The InChIKey is JEWQXXAPHROUJL-UKZANGCISA-N. The full InChI is InChI=1S/C43H56O9/c1-25(44)17-33(46)51-37(2)21-43(50-23-37)35(47)34(36(48)52-43)29-12-16-42-22-41(29,42)15-13-30-38(3)14-11-27-19-28(18-26-9-7-6-8-10-26)49-24-39(27,4)31(38)20-32(45)40(30,42)5/h6-11,13,15,25,28-32,34-35,44-45,47H,12,14,16-24H2,1-5H3/t25?,28-,29+,30-,31-,32-,34-,35-,37-,38-,39+,40+,41-,42-,43+/m1/s1.
What are the key properties of [(3R,4R,5S,8R)-3-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-4-hydroxy-8-methyl-2-oxo-1,6-dioxaspiro[4.4]nonan-8-yl] 3-hydroxybutanoate?
[(3R,4R,5S,8R)-3-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-4-hydroxy-8-methyl-2-oxo-1,6-dioxaspiro[4.4]nonan-8-yl] 3-hydroxybutanoate has a molecular weight of 716.91 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,8R)-3-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-4-hydroxy-8-methyl-2-oxo-1,6-dioxaspiro[4.4]nonan-8-yl] 3-hydroxybutanoate is sourced from PubChem (CID 162645950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).