(1S,2R,5R,6R,7S,8R,9S,10E,12S,13R,17S)-5-ethyl-7,12-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-9-(oxan-2-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-10-en-3-one

C29H50O8 — CID 134919006

IUPAC(1S,2R,5R,6R,7S,8R,9S,10E,12S,13R,17S)-5-ethyl-7,12-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-9-(oxan-2-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-10-en-3-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@@](C)(O)/C=C(\C)[C@@H](OC2CCCCO2)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C29H50O8/c1-10-21-17(3)23(30)18(4)24(35-22-13-11-12-14-33-22)16(2)15-29(9,32)26-19(5)25(20(6)27(31)34-21)36-28(7,8)37-26/h15,17-26,30,32H,10-14H2,1-9H3/b16-15+/t17-,18+,19-,20+,21+,22?,23-,24+,25-,26+,29-/m0/s1
InChIKeyIUJILXBEEWCMTG-OHQDJDFBSA-N
MW526.71 g/mol
LogP4.36
Rot. Bonds3

About (1S,2R,5R,6R,7S,8R,9S,10E,12S,13R,17S)-5-ethyl-7,12-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-9-(oxan-2-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-10-en-3-one

(1S,2R,5R,6R,7S,8R,9S,10E,12S,13R,17S)-5-ethyl-7,12-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-9-(oxan-2-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-10-en-3-one (PubChem CID 134919006) has the molecular formula C29H50O8 and a molecular weight of 526.71 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S,8R,9S,10E,12S,13R,17S)-5-ethyl-7,12-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-9-(oxan-2-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-10-en-3-one.

Molecular Properties

Compound Name(1S,2R,5R,6R,7S,8R,9S,10E,12S,13R,17S)-5-ethyl-7,12-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-9-(oxan-2-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-10-en-3-one
PubChem CID134919006
Molecular FormulaC29H50O8
Molecular Weight526.71 g/mol
Exact Mass526.35
IUPAC Name(1S,2R,5R,6R,7S,8R,9S,10E,12S,13R,17S)-5-ethyl-7,12-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-9-(oxan-2-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-10-en-3-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@@](C)(O)/C=C(\C)[C@@H](OC2CCCCO2)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C29H50O8/c1-10-21-17(3)23(30)18(4)24(35-22-13-11-12-14-33-22)16(2)15-29(9,32)26-19(5)25(20(6)27(31)34-21)36-28(7,8)37-26/h15,17-26,30,32H,10-14H2,1-9H3/b16-15+/t17-,18+,19-,20+,21+,22?,23-,24+,25-,26+,29-/m0/s1
InChIKeyIUJILXBEEWCMTG-OHQDJDFBSA-N
XLogP4.36
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.71
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R,7S,8R,9S,10E,12S,13R,17S)-5-ethyl-7,12-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-9-(oxan-2-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-10-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7S,8R,9S,10E,12S,13R,17S)-5-ethyl-7,12-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-9-(oxan-2-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-10-en-3-one?
The IUPAC name of (1S,2R,5R,6R,7S,8R,9S,10E,12S,13R,17S)-5-ethyl-7,12-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-9-(oxan-2-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-10-en-3-one (CID 134919006) is (1S,2R,5R,6R,7S,8R,9S,10E,12S,13R,17S)-5-ethyl-7,12-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-9-(oxan-2-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-10-en-3-one.
What is the SMILES notation for (1S,2R,5R,6R,7S,8R,9S,10E,12S,13R,17S)-5-ethyl-7,12-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-9-(oxan-2-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-10-en-3-one?
The canonical SMILES for (1S,2R,5R,6R,7S,8R,9S,10E,12S,13R,17S)-5-ethyl-7,12-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-9-(oxan-2-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-10-en-3-one is CC[C@H]1OC(=O)[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@@](C)(O)/C=C(\C)[C@@H](OC2CCCCO2)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (1S,2R,5R,6R,7S,8R,9S,10E,12S,13R,17S)-5-ethyl-7,12-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-9-(oxan-2-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-10-en-3-one?
The InChIKey is IUJILXBEEWCMTG-OHQDJDFBSA-N. The full InChI is InChI=1S/C29H50O8/c1-10-21-17(3)23(30)18(4)24(35-22-13-11-12-14-33-22)16(2)15-29(9,32)26-19(5)25(20(6)27(31)34-21)36-28(7,8)37-26/h15,17-26,30,32H,10-14H2,1-9H3/b16-15+/t17-,18+,19-,20+,21+,22?,23-,24+,25-,26+,29-/m0/s1.
What are the key properties of (1S,2R,5R,6R,7S,8R,9S,10E,12S,13R,17S)-5-ethyl-7,12-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-9-(oxan-2-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-10-en-3-one?
(1S,2R,5R,6R,7S,8R,9S,10E,12S,13R,17S)-5-ethyl-7,12-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-9-(oxan-2-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-10-en-3-one has a molecular weight of 526.71 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7S,8R,9S,10E,12S,13R,17S)-5-ethyl-7,12-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-9-(oxan-2-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-10-en-3-one is sourced from PubChem (CID 134919006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).