[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-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] dodecanoate

C39H52O10 — CID 102277552

About [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-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] dodecanoate

[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-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] dodecanoate (PubChem CID 102277552) has the molecular formula C39H52O10 and a molecular weight of 680.83 g/mol. Its IUPAC name is [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-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] dodecanoate.

Molecular Properties

• Compound Name: [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-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] dodecanoate
• PubChem CID: 102277552
• Molecular Formula: C39H52O10
• Molecular Weight: 680.83 g/mol
• Exact Mass: 680.36
• IUPAC Name: [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-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] dodecanoate
• SMILES: C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)C2OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C39H52O10/c1-6-7-8-9-10-11-12-13-17-20-28(41)45-31-25(5)38-27-21-24(4)30(42)36(27,44)34(43)35(22-40)32(46-35)29(38)33-37(31,23(2)3)48-39(47-33,49-38)26-18-15-14-16-19-26/h14-16,18-19,21,25,27,29,31-34,40,43-44H,2,6-13,17,20,22H2,1,3-5H3/t25-,27-,29+,31?,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1
• InChIKey: PFFUPKGLOAOHHO-GTNPWRRFSA-N
• XLogP: 4.78
• TPSA: 144.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.83
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-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] dodecanoate?

The IUPAC name of [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-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] dodecanoate (CID 102277552) is [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-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] dodecanoate.

What is the SMILES notation for [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-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] dodecanoate?

The canonical SMILES for [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-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] dodecanoate is C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)C2OC(=O)CCCCCCCCCCC.

What is the InChIKey of [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-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] dodecanoate?

The InChIKey is PFFUPKGLOAOHHO-GTNPWRRFSA-N. The full InChI is InChI=1S/C39H52O10/c1-6-7-8-9-10-11-12-13-17-20-28(41)45-31-25(5)38-27-21-24(4)30(42)36(27,44)34(43)35(22-40)32(46-35)29(38)33-37(31,23(2)3)48-39(47-33,49-38)26-18-15-14-16-19-26/h14-16,18-19,21,25,27,29,31-34,40,43-44H,2,6-13,17,20,22H2,1,3-5H3/t25-,27-,29+,31?,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1.

What are the key properties of [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-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] dodecanoate?

[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-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] dodecanoate has a molecular weight of 680.83 g/mol, XLogP of 4.78, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-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] dodecanoate is sourced from PubChem (CID 102277552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).