phenacyl (2S,17R,18S,22R)-2,17,18-triacetyloxy-22-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyhexacosanoate

C72H106O31 — CID 14166271

IUPACphenacyl (2S,17R,18S,22R)-2,17,18-triacetyloxy-22-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyhexacosanoate
SMILESCCCC[C@H](CCC[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCCC[C@H](OC(C)=O)C(=O)OCC(=O)c1ccccc1)OC(C)=O)O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C72H106O31/c1-13-14-33-54(34-30-37-57(91-44(4)75)56(90-43(3)74)35-28-23-21-19-17-15-16-18-20-22-24-29-36-58(92-45(5)76)69(85)87-38-55(84)53-31-26-25-27-32-53)100-70-66(63(96-49(9)80)59(40-88-70)93-46(6)77)102-71-67(64(97-50(10)81)60(41-89-71)94-47(7)78)103-72-68(99-52(12)83)65(98-51(11)82)62(95-48(8)79)61(101-72)39-86-42(2)73/h25-27,31-32,54,56-68,70-72H,13-24,28-30,33-41H2,1-12H3/t54-,56-,57+,58+,59-,60-,61-,62-,63+,64+,65+,66-,67-,68-,70+,71+,72+/m1/s1
InChIKeyPVFWIUDLOOUWTP-GASGVFNUSA-N
MW1467.61 g/mol
LogP7.71
Rot. Bonds45

About phenacyl (2S,17R,18S,22R)-2,17,18-triacetyloxy-22-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyhexacosanoate

phenacyl (2S,17R,18S,22R)-2,17,18-triacetyloxy-22-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyhexacosanoate (PubChem CID 14166271) has the molecular formula C72H106O31 and a molecular weight of 1467.61 g/mol. Its IUPAC name is phenacyl (2S,17R,18S,22R)-2,17,18-triacetyloxy-22-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyhexacosanoate.

Molecular Properties

Compound Namephenacyl (2S,17R,18S,22R)-2,17,18-triacetyloxy-22-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyhexacosanoate
PubChem CID14166271
Molecular FormulaC72H106O31
Molecular Weight1467.61 g/mol
Exact Mass1466.67
IUPAC Namephenacyl (2S,17R,18S,22R)-2,17,18-triacetyloxy-22-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyhexacosanoate
SMILESCCCC[C@H](CCC[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCCC[C@H](OC(C)=O)C(=O)OCC(=O)c1ccccc1)OC(C)=O)O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C72H106O31/c1-13-14-33-54(34-30-37-57(91-44(4)75)56(90-43(3)74)35-28-23-21-19-17-15-16-18-20-22-24-29-36-58(92-45(5)76)69(85)87-38-55(84)53-31-26-25-27-32-53)100-70-66(63(96-49(9)80)59(40-88-70)93-46(6)77)102-71-67(64(97-50(10)81)60(41-89-71)94-47(7)78)103-72-68(99-52(12)83)65(98-51(11)82)62(95-48(8)79)61(101-72)39-86-42(2)73/h25-27,31-32,54,56-68,70-72H,13-24,28-30,33-41H2,1-12H3/t54-,56-,57+,58+,59-,60-,61-,62-,63+,64+,65+,66-,67-,68-,70+,71+,72+/m1/s1
InChIKeyPVFWIUDLOOUWTP-GASGVFNUSA-N
XLogP7.71
TPSA388.05 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds45
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001467.61
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze phenacyl (2S,17R,18S,22R)-2,17,18-triacetyloxy-22-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyhexacosanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (11S)-11-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexadecanoate
CID 14778567
[(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate
CID 72707757
22-[5-acetyloxy-3-[5-acetyloxy-3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid
CID 71474387
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10952100
(2S,17R,18S,22S)-22-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid
CID 10102432
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10962895
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5R)-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102240587
2-[[(26S,27S)-26-acetyloxy-27-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-16-oxohentriacontanoyl]-methylamino]propanoic acid
CID 163148891
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hexadecan-4-yloxyoxolan-2-yl]methyl benzoate
CID 70611615
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102240588
[(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-2-methyl-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate
CID 72707758
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618

Frequently Asked Questions

What is the IUPAC name of phenacyl (2S,17R,18S,22R)-2,17,18-triacetyloxy-22-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyhexacosanoate?
The IUPAC name of phenacyl (2S,17R,18S,22R)-2,17,18-triacetyloxy-22-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyhexacosanoate (CID 14166271) is phenacyl (2S,17R,18S,22R)-2,17,18-triacetyloxy-22-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyhexacosanoate.
What is the SMILES notation for phenacyl (2S,17R,18S,22R)-2,17,18-triacetyloxy-22-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyhexacosanoate?
The canonical SMILES for phenacyl (2S,17R,18S,22R)-2,17,18-triacetyloxy-22-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyhexacosanoate is CCCC[C@H](CCC[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCCC[C@H](OC(C)=O)C(=O)OCC(=O)c1ccccc1)OC(C)=O)O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of phenacyl (2S,17R,18S,22R)-2,17,18-triacetyloxy-22-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyhexacosanoate?
The InChIKey is PVFWIUDLOOUWTP-GASGVFNUSA-N. The full InChI is InChI=1S/C72H106O31/c1-13-14-33-54(34-30-37-57(91-44(4)75)56(90-43(3)74)35-28-23-21-19-17-15-16-18-20-22-24-29-36-58(92-45(5)76)69(85)87-38-55(84)53-31-26-25-27-32-53)100-70-66(63(96-49(9)80)59(40-88-70)93-46(6)77)102-71-67(64(97-50(10)81)60(41-89-71)94-47(7)78)103-72-68(99-52(12)83)65(98-51(11)82)62(95-48(8)79)61(101-72)39-86-42(2)73/h25-27,31-32,54,56-68,70-72H,13-24,28-30,33-41H2,1-12H3/t54-,56-,57+,58+,59-,60-,61-,62-,63+,64+,65+,66-,67-,68-,70+,71+,72+/m1/s1.
What are the key properties of phenacyl (2S,17R,18S,22R)-2,17,18-triacetyloxy-22-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyhexacosanoate?
phenacyl (2S,17R,18S,22R)-2,17,18-triacetyloxy-22-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyhexacosanoate has a molecular weight of 1467.61 g/mol, XLogP of 7.71, 45 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2S,17R,18S,22R)-2,17,18-triacetyloxy-22-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyhexacosanoate is sourced from PubChem (CID 14166271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).