(1S,2R,4E,7S,10E,12E,14R,15S,16S)-2,15-dihydroxy-10,12,14-trimethyl-7-[(E,2S,7S,8R,9R,10S,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one

C32H52O8 — CID 102107519

IUPAC(1S,2R,4E,7S,10E,12E,14R,15S,16S)-2,15-dihydroxy-10,12,14-trimethyl-7-[(E,2S,7S,8R,9R,10S,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
SMILESCC1=C\[C@@H](C)[C@H](O)[C@@H]2O[C@H]2[C@H](O)C/C=C/C[C@@H]([C@@H](C)C/C=C/C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)[C@H](C)O)OC(=O)\C(C)=C\1
InChIInChI=1S/C32H52O8/c1-18-16-20(3)28(36)31-30(40-31)26(35)14-10-11-15-27(39-32(38)21(4)17-18)19(2)12-8-9-13-25(34)23(6)29(37)22(5)24(7)33/h8-11,16-17,19-20,22-31,33-37H,12-15H2,1-7H3/b9-8+,11-10+,18-16+,21-17+/t19-,20+,22-,23+,24-,25-,26+,27-,28-,29+,30-,31-/m0/s1
InChIKeyYRHBNVLLHMDUFL-JUDJMXOISA-N
MW564.76 g/mol
LogP3.61
Rot. Bonds9

About (1S,2R,4E,7S,10E,12E,14R,15S,16S)-2,15-dihydroxy-10,12,14-trimethyl-7-[(E,2S,7S,8R,9R,10S,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one

(1S,2R,4E,7S,10E,12E,14R,15S,16S)-2,15-dihydroxy-10,12,14-trimethyl-7-[(E,2S,7S,8R,9R,10S,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one (PubChem CID 102107519) has the molecular formula C32H52O8 and a molecular weight of 564.76 g/mol. Its IUPAC name is (1S,2R,4E,7S,10E,12E,14R,15S,16S)-2,15-dihydroxy-10,12,14-trimethyl-7-[(E,2S,7S,8R,9R,10S,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one.

Molecular Properties

Compound Name(1S,2R,4E,7S,10E,12E,14R,15S,16S)-2,15-dihydroxy-10,12,14-trimethyl-7-[(E,2S,7S,8R,9R,10S,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
PubChem CID102107519
Molecular FormulaC32H52O8
Molecular Weight564.76 g/mol
Exact Mass564.37
IUPAC Name(1S,2R,4E,7S,10E,12E,14R,15S,16S)-2,15-dihydroxy-10,12,14-trimethyl-7-[(E,2S,7S,8R,9R,10S,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
SMILESCC1=C\[C@@H](C)[C@H](O)[C@@H]2O[C@H]2[C@H](O)C/C=C/C[C@@H]([C@@H](C)C/C=C/C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)[C@H](C)O)OC(=O)\C(C)=C\1
InChIInChI=1S/C32H52O8/c1-18-16-20(3)28(36)31-30(40-31)26(35)14-10-11-15-27(39-32(38)21(4)17-18)19(2)12-8-9-13-25(34)23(6)29(37)22(5)24(7)33/h8-11,16-17,19-20,22-31,33-37H,12-15H2,1-7H3/b9-8+,11-10+,18-16+,21-17+/t19-,20+,22-,23+,24-,25-,26+,27-,28-,29+,30-,31-/m0/s1
InChIKeyYRHBNVLLHMDUFL-JUDJMXOISA-N
XLogP3.61
TPSA139.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.76
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,4E,7S,10E,12E,14R,15S,16S)-2,15-dihydroxy-10,12,14-trimethyl-7-[(E,2S,7S,8R,9R,10S,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4E,7S,10E,12E,14R,15S,16S)-2,15-dihydroxy-10,12,14-trimethyl-7-[(E,2S,7S,8R,9R,10S,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one?
The IUPAC name of (1S,2R,4E,7S,10E,12E,14R,15S,16S)-2,15-dihydroxy-10,12,14-trimethyl-7-[(E,2S,7S,8R,9R,10S,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one (CID 102107519) is (1S,2R,4E,7S,10E,12E,14R,15S,16S)-2,15-dihydroxy-10,12,14-trimethyl-7-[(E,2S,7S,8R,9R,10S,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one.
What is the SMILES notation for (1S,2R,4E,7S,10E,12E,14R,15S,16S)-2,15-dihydroxy-10,12,14-trimethyl-7-[(E,2S,7S,8R,9R,10S,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one?
The canonical SMILES for (1S,2R,4E,7S,10E,12E,14R,15S,16S)-2,15-dihydroxy-10,12,14-trimethyl-7-[(E,2S,7S,8R,9R,10S,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one is CC1=C\[C@@H](C)[C@H](O)[C@@H]2O[C@H]2[C@H](O)C/C=C/C[C@@H]([C@@H](C)C/C=C/C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)[C@H](C)O)OC(=O)\C(C)=C\1.
What is the InChIKey of (1S,2R,4E,7S,10E,12E,14R,15S,16S)-2,15-dihydroxy-10,12,14-trimethyl-7-[(E,2S,7S,8R,9R,10S,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one?
The InChIKey is YRHBNVLLHMDUFL-JUDJMXOISA-N. The full InChI is InChI=1S/C32H52O8/c1-18-16-20(3)28(36)31-30(40-31)26(35)14-10-11-15-27(39-32(38)21(4)17-18)19(2)12-8-9-13-25(34)23(6)29(37)22(5)24(7)33/h8-11,16-17,19-20,22-31,33-37H,12-15H2,1-7H3/b9-8+,11-10+,18-16+,21-17+/t19-,20+,22-,23+,24-,25-,26+,27-,28-,29+,30-,31-/m0/s1.
What are the key properties of (1S,2R,4E,7S,10E,12E,14R,15S,16S)-2,15-dihydroxy-10,12,14-trimethyl-7-[(E,2S,7S,8R,9R,10S,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one?
(1S,2R,4E,7S,10E,12E,14R,15S,16S)-2,15-dihydroxy-10,12,14-trimethyl-7-[(E,2S,7S,8R,9R,10S,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one has a molecular weight of 564.76 g/mol, XLogP of 3.61, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4E,7S,10E,12E,14R,15S,16S)-2,15-dihydroxy-10,12,14-trimethyl-7-[(E,2S,7S,8R,9R,10S,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one is sourced from PubChem (CID 102107519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).