methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-1,12-bis(methoxymethoxy)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate

C50H90O14 — CID 10557713

IUPACmethyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-1,12-bis(methoxymethoxy)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate
SMILESCOCO[C@H](CCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC3=C[C@H](C)OC3=O)OCOC)OCOC)O2)O1)CCC(=O)OC
InChIInChI=1S/C50H90O14/c1-39-33-40(50(52)62-39)34-42(59-36-54-3)24-20-16-12-8-10-14-18-22-26-44(61-38-56-5)46-29-31-48(64-46)47-30-28-45(63-47)43(60-37-55-4)25-21-17-13-9-7-11-15-19-23-41(58-35-53-2)27-32-49(51)57-6/h33,39,41-48H,7-32,34-38H2,1-6H3/t39-,41+,42+,43+,44+,45+,46+,47+,48+/m0/s1
InChIKeyCVIWAIRKLGIWBX-OJNRLCHQSA-N
MW915.26 g/mol
LogP10.06
Rot. Bonds42

About methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-1,12-bis(methoxymethoxy)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate

methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-1,12-bis(methoxymethoxy)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate (PubChem CID 10557713) has the molecular formula C50H90O14 and a molecular weight of 915.26 g/mol. Its IUPAC name is methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-1,12-bis(methoxymethoxy)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate.

Molecular Properties

Compound Namemethyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-1,12-bis(methoxymethoxy)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate
PubChem CID10557713
Molecular FormulaC50H90O14
Molecular Weight915.26 g/mol
Exact Mass914.63
IUPAC Namemethyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-1,12-bis(methoxymethoxy)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate
SMILESCOCO[C@H](CCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC3=C[C@H](C)OC3=O)OCOC)OCOC)O2)O1)CCC(=O)OC
InChIInChI=1S/C50H90O14/c1-39-33-40(50(52)62-39)34-42(59-36-54-3)24-20-16-12-8-10-14-18-22-26-44(61-38-56-5)46-29-31-48(64-46)47-30-28-45(63-47)43(60-37-55-4)25-21-17-13-9-7-11-15-19-23-41(58-35-53-2)27-32-49(51)57-6/h33,39,41-48H,7-32,34-38H2,1-6H3/t39-,41+,42+,43+,44+,45+,46+,47+,48+/m0/s1
InChIKeyCVIWAIRKLGIWBX-OJNRLCHQSA-N
XLogP10.06
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds42
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.26
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-1,12-bis(methoxymethoxy)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate with MolForge

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Related Compounds

Rolliniastatin-1
CID 9960732
Asimicin
CID 46931063
Rolliniastatin-2
CID 5319146
Annoglaucin
CID 393475
3-{2,11-Dihydroxy-11-[5''-(1-hydroxy-undecyl)-octahydro-[2,2'']bifuranyl-5-yl]-undecyl}-5-methyl-5H-furan-2-one(Rollimembrin)
CID 9873339
Rollimembrin
CID 44559069
4-[(12R)-2,12-dihydroxy-12-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
CID 46905041
2-methyl-4-[2,8,11-trihydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl]-2H-furan-5-one
CID 357928
Bullatalicin
CID 132942
Bullatacin
CID 11124994
4-Hydroxy-25-desoxyneorollinicin
CID 130056
Rollidecin A
CID 5116866

Frequently Asked Questions

What is the IUPAC name of methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-1,12-bis(methoxymethoxy)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate?
The IUPAC name of methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-1,12-bis(methoxymethoxy)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate (CID 10557713) is methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-1,12-bis(methoxymethoxy)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate.
What is the SMILES notation for methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-1,12-bis(methoxymethoxy)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate?
The canonical SMILES for methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-1,12-bis(methoxymethoxy)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate is COCO[C@H](CCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC3=C[C@H](C)OC3=O)OCOC)OCOC)O2)O1)CCC(=O)OC.
What is the InChIKey of methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-1,12-bis(methoxymethoxy)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate?
The InChIKey is CVIWAIRKLGIWBX-OJNRLCHQSA-N. The full InChI is InChI=1S/C50H90O14/c1-39-33-40(50(52)62-39)34-42(59-36-54-3)24-20-16-12-8-10-14-18-22-26-44(61-38-56-5)46-29-31-48(64-46)47-30-28-45(63-47)43(60-37-55-4)25-21-17-13-9-7-11-15-19-23-41(58-35-53-2)27-32-49(51)57-6/h33,39,41-48H,7-32,34-38H2,1-6H3/t39-,41+,42+,43+,44+,45+,46+,47+,48+/m0/s1.
What are the key properties of methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-1,12-bis(methoxymethoxy)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate?
methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-1,12-bis(methoxymethoxy)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate has a molecular weight of 915.26 g/mol, XLogP of 10.06, 42 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-1,12-bis(methoxymethoxy)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate is sourced from PubChem (CID 10557713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).