[(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-methylbutanoate

C32H38O9 — CID 46854801

IUPAC[(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-methylbutanoate
SMILESC=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)CC(C)C
InChIInChI=1S/C32H38O9/c1-15(2)13-21(33)37-24-18(6)31-20-14-17(5)23(34)29(20,36)27(35)28(7)25(38-28)22(31)26-30(24,16(3)4)40-32(39-26,41-31)19-11-9-8-10-12-19/h8-12,14-15,18,20,22,24-27,35-36H,3,13H2,1-2,4-7H3/t18-,20-,22+,24+,25+,26-,27-,28+,29-,30+,31+,32?/m1/s1
InChIKeyUVDUYNLERKLYON-NOKFKTMESA-N
MW566.65 g/mol
LogP2.93
Rot. Bonds5

About [(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-methylbutanoate

[(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-methylbutanoate (PubChem CID 46854801) has the molecular formula C32H38O9 and a molecular weight of 566.65 g/mol. Its IUPAC name is [(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-methylbutanoate
PubChem CID46854801
Molecular FormulaC32H38O9
Molecular Weight566.65 g/mol
Exact Mass566.25
IUPAC Name[(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-methylbutanoate
SMILESC=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)CC(C)C
InChIInChI=1S/C32H38O9/c1-15(2)13-21(33)37-24-18(6)31-20-14-17(5)23(34)29(20,36)27(35)28(7)25(38-28)22(31)26-30(24,16(3)4)40-32(39-26,41-31)19-11-9-8-10-12-19/h8-12,14-15,18,20,22,24-27,35-36H,3,13H2,1-2,4-7H3/t18-,20-,22+,24+,25+,26-,27-,28+,29-,30+,31+,32?/m1/s1
InChIKeyUVDUYNLERKLYON-NOKFKTMESA-N
XLogP2.93
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-methylbutanoate?
The IUPAC name of [(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-methylbutanoate (CID 46854801) is [(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-methylbutanoate.
What is the SMILES notation for [(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-methylbutanoate?
The canonical SMILES for [(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-methylbutanoate is C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)CC(C)C.
What is the InChIKey of [(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-methylbutanoate?
The InChIKey is UVDUYNLERKLYON-NOKFKTMESA-N. The full InChI is InChI=1S/C32H38O9/c1-15(2)13-21(33)37-24-18(6)31-20-14-17(5)23(34)29(20,36)27(35)28(7)25(38-28)22(31)26-30(24,16(3)4)40-32(39-26,41-31)19-11-9-8-10-12-19/h8-12,14-15,18,20,22,24-27,35-36H,3,13H2,1-2,4-7H3/t18-,20-,22+,24+,25+,26-,27-,28+,29-,30+,31+,32?/m1/s1.
What are the key properties of [(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-methylbutanoate?
[(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-methylbutanoate has a molecular weight of 566.65 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S,7S,8R,10S,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 3-methylbutanoate is sourced from PubChem (CID 46854801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).