[(1R,6S,7S,8R,10S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-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] benzoate

C37H48O10 — CID 10416847

IUPAC[(1R,6S,7S,8R,10S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-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] benzoate
SMILESC=C(C)[C@]12OC3(CCCCCCCCC)OC1C1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=CC4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C37H48O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h12-14,16-17,19,23,25-26,28-30,32,38,41-42H,2,6-11,15,18,20H2,1,3-5H3/t23-,25?,26?,28-,29+,30?,32-,33+,34?,35-,36-,37+/m1/s1
InChIKeyMAKBJYBPYTYDBJ-WLTPLIHESA-N
MW652.78 g/mol
LogP4.15
Rot. Bonds12

About [(1R,6S,7S,8R,10S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-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] benzoate

[(1R,6S,7S,8R,10S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-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] benzoate (PubChem CID 10416847) has the molecular formula C37H48O10 and a molecular weight of 652.78 g/mol. Its IUPAC name is [(1R,6S,7S,8R,10S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-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] benzoate.

Molecular Properties

Compound Name[(1R,6S,7S,8R,10S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-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] benzoate
PubChem CID10416847
Molecular FormulaC37H48O10
Molecular Weight652.78 g/mol
Exact Mass652.32
IUPAC Name[(1R,6S,7S,8R,10S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-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] benzoate
SMILESC=C(C)[C@]12OC3(CCCCCCCCC)OC1C1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=CC4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C37H48O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h12-14,16-17,19,23,25-26,28-30,32,38,41-42H,2,6-11,15,18,20H2,1,3-5H3/t23-,25?,26?,28-,29+,30?,32-,33+,34?,35-,36-,37+/m1/s1
InChIKeyMAKBJYBPYTYDBJ-WLTPLIHESA-N
XLogP4.15
TPSA144.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.78
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

Analyze [(1R,6S,7S,8R,10S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-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] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S,7S,8R,10S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-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] benzoate?
The IUPAC name of [(1R,6S,7S,8R,10S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-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] benzoate (CID 10416847) is [(1R,6S,7S,8R,10S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-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] benzoate.
What is the SMILES notation for [(1R,6S,7S,8R,10S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-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] benzoate?
The canonical SMILES for [(1R,6S,7S,8R,10S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-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] benzoate is C=C(C)[C@]12OC3(CCCCCCCCC)OC1C1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=CC4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(1R,6S,7S,8R,10S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-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] benzoate?
The InChIKey is MAKBJYBPYTYDBJ-WLTPLIHESA-N. The full InChI is InChI=1S/C37H48O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h12-14,16-17,19,23,25-26,28-30,32,38,41-42H,2,6-11,15,18,20H2,1,3-5H3/t23-,25?,26?,28-,29+,30?,32-,33+,34?,35-,36-,37+/m1/s1.
What are the key properties of [(1R,6S,7S,8R,10S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-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] benzoate?
[(1R,6S,7S,8R,10S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-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] benzoate has a molecular weight of 652.78 g/mol, XLogP of 4.15, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,7S,8R,10S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-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] benzoate is sourced from PubChem (CID 10416847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).