(2S,5S,10R,11R,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one

C29H44O8 — CID 156580543

IUPAC(2S,5S,10R,11R,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
SMILESCO[C@@H]1[C@@H](O)[C@H](C)[C@H]2OC1(O)[C@H](C)C(=O)O[C@H](c1ccccc1)CCCC[C@@H](OC)[C@H](OC)C=C[C@@H]2C
InChIInChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/t18-,19-,20+,22-,23+,24+,25-,26-,27+,29?/m0/s1
InChIKeyWPMGNXPRKGXGBO-QFLLDXAESA-N
MW520.66 g/mol
LogP3.80
Rot. Bonds4

About (2S,5S,10R,11R,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one

(2S,5S,10R,11R,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one (PubChem CID 156580543) has the molecular formula C29H44O8 and a molecular weight of 520.66 g/mol. Its IUPAC name is (2S,5S,10R,11R,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one.

Molecular Properties

Compound Name(2S,5S,10R,11R,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
PubChem CID156580543
Molecular FormulaC29H44O8
Molecular Weight520.66 g/mol
Exact Mass520.30
IUPAC Name(2S,5S,10R,11R,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
SMILESCO[C@@H]1[C@@H](O)[C@H](C)[C@H]2OC1(O)[C@H](C)C(=O)O[C@H](c1ccccc1)CCCC[C@@H](OC)[C@H](OC)C=C[C@@H]2C
InChIInChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/t18-,19-,20+,22-,23+,24+,25-,26-,27+,29?/m0/s1
InChIKeyWPMGNXPRKGXGBO-QFLLDXAESA-N
XLogP3.80
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,5S,10R,11R,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,10R,11R,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one?
The IUPAC name of (2S,5S,10R,11R,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one (CID 156580543) is (2S,5S,10R,11R,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one.
What is the SMILES notation for (2S,5S,10R,11R,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one?
The canonical SMILES for (2S,5S,10R,11R,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one is CO[C@@H]1[C@@H](O)[C@H](C)[C@H]2OC1(O)[C@H](C)C(=O)O[C@H](c1ccccc1)CCCC[C@@H](OC)[C@H](OC)C=C[C@@H]2C.
What is the InChIKey of (2S,5S,10R,11R,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one?
The InChIKey is WPMGNXPRKGXGBO-QFLLDXAESA-N. The full InChI is InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/t18-,19-,20+,22-,23+,24+,25-,26-,27+,29?/m0/s1.
What are the key properties of (2S,5S,10R,11R,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one?
(2S,5S,10R,11R,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one has a molecular weight of 520.66 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,10R,11R,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one is sourced from PubChem (CID 156580543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).