[(1S,4S,5R,6E,8E,10E)-1-hydroxy-5-methoxy-4,6,10-trimethyl-1-[(3R)-2-methyl-3-[(E,3R)-3-[(2R,4S)-4-[[(2S)-3-methyloxiran-2-yl]methyl]-6-oxooxan-2-yl]but-1-enyl]oxiran-2-yl]-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,8,10-trien-3-yl] formate

C36H51NO9 — CID 89140370

IUPAC[(1S,4S,5R,6E,8E,10E)-1-hydroxy-5-methoxy-4,6,10-trimethyl-1-[(3R)-2-methyl-3-[(E,3R)-3-[(2R,4S)-4-[[(2S)-3-methyloxiran-2-yl]methyl]-6-oxooxan-2-yl]but-1-enyl]oxiran-2-yl]-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,8,10-trien-3-yl] formate
SMILESCO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)C(C[C@H](O)C1(C)O[C@@H]1/C=C/[C@@H](C)[C@H]1C[C@@H](C[C@@H]2OC2C)CC(=O)O1)OC=O
InChIInChI=1S/C36H51NO9/c1-21(14-28-19-42-26(6)37-28)10-9-11-23(3)35(41-8)24(4)30(43-20-38)18-32(39)36(7)33(46-36)13-12-22(2)29-15-27(17-34(40)45-29)16-31-25(5)44-31/h9-14,19-20,22,24-25,27,29-33,35,39H,15-18H2,1-8H3/b10-9+,13-12+,21-14+,23-11+/t22-,24+,25?,27+,29-,30?,31+,32+,33-,35+,36?/m1/s1
InChIKeyPBTIZGMCTKZQPI-UECOYKRRSA-N
MW641.80 g/mol
LogP5.68
Rot. Bonds17

About [(1S,4S,5R,6E,8E,10E)-1-hydroxy-5-methoxy-4,6,10-trimethyl-1-[(3R)-2-methyl-3-[(E,3R)-3-[(2R,4S)-4-[[(2S)-3-methyloxiran-2-yl]methyl]-6-oxooxan-2-yl]but-1-enyl]oxiran-2-yl]-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,8,10-trien-3-yl] formate

[(1S,4S,5R,6E,8E,10E)-1-hydroxy-5-methoxy-4,6,10-trimethyl-1-[(3R)-2-methyl-3-[(E,3R)-3-[(2R,4S)-4-[[(2S)-3-methyloxiran-2-yl]methyl]-6-oxooxan-2-yl]but-1-enyl]oxiran-2-yl]-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,8,10-trien-3-yl] formate (PubChem CID 89140370) has the molecular formula C36H51NO9 and a molecular weight of 641.80 g/mol. Its IUPAC name is [(1S,4S,5R,6E,8E,10E)-1-hydroxy-5-methoxy-4,6,10-trimethyl-1-[(3R)-2-methyl-3-[(E,3R)-3-[(2R,4S)-4-[[(2S)-3-methyloxiran-2-yl]methyl]-6-oxooxan-2-yl]but-1-enyl]oxiran-2-yl]-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,8,10-trien-3-yl] formate.

Molecular Properties

Compound Name[(1S,4S,5R,6E,8E,10E)-1-hydroxy-5-methoxy-4,6,10-trimethyl-1-[(3R)-2-methyl-3-[(E,3R)-3-[(2R,4S)-4-[[(2S)-3-methyloxiran-2-yl]methyl]-6-oxooxan-2-yl]but-1-enyl]oxiran-2-yl]-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,8,10-trien-3-yl] formate
PubChem CID89140370
Molecular FormulaC36H51NO9
Molecular Weight641.80 g/mol
Exact Mass641.36
IUPAC Name[(1S,4S,5R,6E,8E,10E)-1-hydroxy-5-methoxy-4,6,10-trimethyl-1-[(3R)-2-methyl-3-[(E,3R)-3-[(2R,4S)-4-[[(2S)-3-methyloxiran-2-yl]methyl]-6-oxooxan-2-yl]but-1-enyl]oxiran-2-yl]-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,8,10-trien-3-yl] formate
SMILESCO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)C(C[C@H](O)C1(C)O[C@@H]1/C=C/[C@@H](C)[C@H]1C[C@@H](C[C@@H]2OC2C)CC(=O)O1)OC=O
InChIInChI=1S/C36H51NO9/c1-21(14-28-19-42-26(6)37-28)10-9-11-23(3)35(41-8)24(4)30(43-20-38)18-32(39)36(7)33(46-36)13-12-22(2)29-15-27(17-34(40)45-29)16-31-25(5)44-31/h9-14,19-20,22,24-25,27,29-33,35,39H,15-18H2,1-8H3/b10-9+,13-12+,21-14+,23-11+/t22-,24+,25?,27+,29-,30?,31+,32+,33-,35+,36?/m1/s1
InChIKeyPBTIZGMCTKZQPI-UECOYKRRSA-N
XLogP5.68
TPSA133.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,4S,5R,6E,8E,10E)-1-hydroxy-5-methoxy-4,6,10-trimethyl-1-[(3R)-2-methyl-3-[(E,3R)-3-[(2R,4S)-4-[[(2S)-3-methyloxiran-2-yl]methyl]-6-oxooxan-2-yl]but-1-enyl]oxiran-2-yl]-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,8,10-trien-3-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,6E,8E,10E)-1-hydroxy-5-methoxy-4,6,10-trimethyl-1-[(3R)-2-methyl-3-[(E,3R)-3-[(2R,4S)-4-[[(2S)-3-methyloxiran-2-yl]methyl]-6-oxooxan-2-yl]but-1-enyl]oxiran-2-yl]-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,8,10-trien-3-yl] formate?
The IUPAC name of [(1S,4S,5R,6E,8E,10E)-1-hydroxy-5-methoxy-4,6,10-trimethyl-1-[(3R)-2-methyl-3-[(E,3R)-3-[(2R,4S)-4-[[(2S)-3-methyloxiran-2-yl]methyl]-6-oxooxan-2-yl]but-1-enyl]oxiran-2-yl]-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,8,10-trien-3-yl] formate (CID 89140370) is [(1S,4S,5R,6E,8E,10E)-1-hydroxy-5-methoxy-4,6,10-trimethyl-1-[(3R)-2-methyl-3-[(E,3R)-3-[(2R,4S)-4-[[(2S)-3-methyloxiran-2-yl]methyl]-6-oxooxan-2-yl]but-1-enyl]oxiran-2-yl]-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,8,10-trien-3-yl] formate.
What is the SMILES notation for [(1S,4S,5R,6E,8E,10E)-1-hydroxy-5-methoxy-4,6,10-trimethyl-1-[(3R)-2-methyl-3-[(E,3R)-3-[(2R,4S)-4-[[(2S)-3-methyloxiran-2-yl]methyl]-6-oxooxan-2-yl]but-1-enyl]oxiran-2-yl]-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,8,10-trien-3-yl] formate?
The canonical SMILES for [(1S,4S,5R,6E,8E,10E)-1-hydroxy-5-methoxy-4,6,10-trimethyl-1-[(3R)-2-methyl-3-[(E,3R)-3-[(2R,4S)-4-[[(2S)-3-methyloxiran-2-yl]methyl]-6-oxooxan-2-yl]but-1-enyl]oxiran-2-yl]-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,8,10-trien-3-yl] formate is CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)C(C[C@H](O)C1(C)O[C@@H]1/C=C/[C@@H](C)[C@H]1C[C@@H](C[C@@H]2OC2C)CC(=O)O1)OC=O.
What is the InChIKey of [(1S,4S,5R,6E,8E,10E)-1-hydroxy-5-methoxy-4,6,10-trimethyl-1-[(3R)-2-methyl-3-[(E,3R)-3-[(2R,4S)-4-[[(2S)-3-methyloxiran-2-yl]methyl]-6-oxooxan-2-yl]but-1-enyl]oxiran-2-yl]-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,8,10-trien-3-yl] formate?
The InChIKey is PBTIZGMCTKZQPI-UECOYKRRSA-N. The full InChI is InChI=1S/C36H51NO9/c1-21(14-28-19-42-26(6)37-28)10-9-11-23(3)35(41-8)24(4)30(43-20-38)18-32(39)36(7)33(46-36)13-12-22(2)29-15-27(17-34(40)45-29)16-31-25(5)44-31/h9-14,19-20,22,24-25,27,29-33,35,39H,15-18H2,1-8H3/b10-9+,13-12+,21-14+,23-11+/t22-,24+,25?,27+,29-,30?,31+,32+,33-,35+,36?/m1/s1.
What are the key properties of [(1S,4S,5R,6E,8E,10E)-1-hydroxy-5-methoxy-4,6,10-trimethyl-1-[(3R)-2-methyl-3-[(E,3R)-3-[(2R,4S)-4-[[(2S)-3-methyloxiran-2-yl]methyl]-6-oxooxan-2-yl]but-1-enyl]oxiran-2-yl]-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,8,10-trien-3-yl] formate?
[(1S,4S,5R,6E,8E,10E)-1-hydroxy-5-methoxy-4,6,10-trimethyl-1-[(3R)-2-methyl-3-[(E,3R)-3-[(2R,4S)-4-[[(2S)-3-methyloxiran-2-yl]methyl]-6-oxooxan-2-yl]but-1-enyl]oxiran-2-yl]-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,8,10-trien-3-yl] formate has a molecular weight of 641.80 g/mol, XLogP of 5.68, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,6E,8E,10E)-1-hydroxy-5-methoxy-4,6,10-trimethyl-1-[(3R)-2-methyl-3-[(E,3R)-3-[(2R,4S)-4-[[(2S)-3-methyloxiran-2-yl]methyl]-6-oxooxan-2-yl]but-1-enyl]oxiran-2-yl]-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,8,10-trien-3-yl] formate is sourced from PubChem (CID 89140370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).