[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C31H50O8 — CID 88973826

IUPAC[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C31H50O8/c1-9-24(33)22(5)29-25(38-29)18-30(7,35)15-10-11-20(3)28-21(4)12-13-26(37-23(6)32)31(8,36)16-14-19(2)17-27(34)39-28/h10-13,15,19,21-22,24-26,28-29,33,35-36H,9,14,16-18H2,1-8H3/b13-12+,15-10+,20-11+/t19-,21+,22-,24+,25-,26+,28-,29-,30+,31-/m1/s1
InChIKeyYLEPKDVXBOXECL-OXMAUWKFSA-N
MW550.73 g/mol
LogP4.41
Rot. Bonds9

About [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 88973826) has the molecular formula C31H50O8 and a molecular weight of 550.73 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID88973826
Molecular FormulaC31H50O8
Molecular Weight550.73 g/mol
Exact Mass550.35
IUPAC Name[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C31H50O8/c1-9-24(33)22(5)29-25(38-29)18-30(7,35)15-10-11-20(3)28-21(4)12-13-26(37-23(6)32)31(8,36)16-14-19(2)17-27(34)39-28/h10-13,15,19,21-22,24-26,28-29,33,35-36H,9,14,16-18H2,1-8H3/b13-12+,15-10+,20-11+/t19-,21+,22-,24+,25-,26+,28-,29-,30+,31-/m1/s1
InChIKeyYLEPKDVXBOXECL-OXMAUWKFSA-N
XLogP4.41
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.73
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 88973826) is [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.
What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is YLEPKDVXBOXECL-OXMAUWKFSA-N. The full InChI is InChI=1S/C31H50O8/c1-9-24(33)22(5)29-25(38-29)18-30(7,35)15-10-11-20(3)28-21(4)12-13-26(37-23(6)32)31(8,36)16-14-19(2)17-27(34)39-28/h10-13,15,19,21-22,24-26,28-29,33,35-36H,9,14,16-18H2,1-8H3/b13-12+,15-10+,20-11+/t19-,21+,22-,24+,25-,26+,28-,29-,30+,31-/m1/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 550.73 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 88973826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).