2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid

C26H44O6 — CID 174148053

IUPAC2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid
SMILESCO[C@H]([C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)CC(C)[C@@H]1C)[C@@H](C)O
InChIInChI=1S/C26H44O6/c1-15(14-26(7)25(32-26)19(5)24(30-8)20(6)27)10-9-11-16(2)23-18(4)17(3)12-21(31-23)13-22(28)29/h9-11,15,17-21,23-25,27H,12-14H2,1-8H3,(H,28,29)/b10-9+,16-11+/t15-,17?,18+,19-,20-,21-,23-,24-,25-,26-/m1/s1
InChIKeyBYMCHXQKIIOWPP-CGRZAUKKSA-N
MW452.63 g/mol
LogP4.61
Rot. Bonds11

About 2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid

2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid (PubChem CID 174148053) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is 2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid
PubChem CID174148053
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Name2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid
SMILESCO[C@H]([C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)CC(C)[C@@H]1C)[C@@H](C)O
InChIInChI=1S/C26H44O6/c1-15(14-26(7)25(32-26)19(5)24(30-8)20(6)27)10-9-11-16(2)23-18(4)17(3)12-21(31-23)13-22(28)29/h9-11,15,17-21,23-25,27H,12-14H2,1-8H3,(H,28,29)/b10-9+,16-11+/t15-,17?,18+,19-,20-,21-,23-,24-,25-,26-/m1/s1
InChIKeyBYMCHXQKIIOWPP-CGRZAUKKSA-N
XLogP4.61
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid with MolForge

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Related Compounds

2-[(2R,4R,5S,6S)-6-[(2E,4E,6S)-7-[(3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyl-4-(4-methylpiperazine-1-carbonyl)oxyoxan-2-yl]acetic acid
CID 162711746
2-[(2R,4R,5S,6S)-4-(1,4-diazepane-1-carbonyloxy)-6-[(2E,4E)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
CID 154929159
methyl 2-[(2R,3S,6S)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methoxy-3,6-dihydro-2H-pyran-6-yl]acetate
CID 154588756
methyl 2-[(2S,3R,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-3,6-dihydro-2H-pyran-2-yl]acetate
CID 147459743
3-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]-N-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methyl]propanamide
CID 156903446
2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
CID 10071727
2-[5-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]-3-oxopentoxy]ethyl piperazine-1-carboxylate;molecular hydrogen
CID 163643001
prop-2-enyl 3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propanoate
CID 163524402
1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3-methoxy-4-triethylsilyloxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]propan-1-one
CID 163653532
2-[(2R,4R,5S,6S)-4-[3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]pyrrolidine-1-carbonyl]oxy-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
CID 163914806
2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-N-[3-[[2-[(2R,5S,6S)-6-[(2E,4E)-7-[(2R,3R)-3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 102302669
4-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 1-O-[6-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methylamino]-6-oxohexyl] piperazine-1,4-dicarboxylate
CID 154929254

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid (CID 174148053) is 2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid is CO[C@H]([C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)CC(C)[C@@H]1C)[C@@H](C)O.
What is the InChIKey of 2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid?
The InChIKey is BYMCHXQKIIOWPP-CGRZAUKKSA-N. The full InChI is InChI=1S/C26H44O6/c1-15(14-26(7)25(32-26)19(5)24(30-8)20(6)27)10-9-11-16(2)23-18(4)17(3)12-21(31-23)13-22(28)29/h9-11,15,17-21,23-25,27H,12-14H2,1-8H3,(H,28,29)/b10-9+,16-11+/t15-,17?,18+,19-,20-,21-,23-,24-,25-,26-/m1/s1.
What are the key properties of 2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid?
2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid has a molecular weight of 452.63 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,5-dimethyloxan-2-yl]acetic acid is sourced from PubChem (CID 174148053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).