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

C70H106O36 — CID 14778567

IUPACmethyl (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
SMILESCCCCC[C@@H](CCCCCCCCCC(=O)OC)O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C70H106O36/c1-18-19-25-28-48(29-26-23-21-20-22-24-27-30-51(83)84-17)101-66-61(56(93-40(9)75)49(32-86-66)90-37(6)72)106-69-63(98-45(14)80)58(95-42(11)77)53(34(3)89-69)103-68-64(99-46(15)81)59(105-70-65(100-47(16)82)60(96-43(12)78)55(92-39(8)74)50(102-70)31-85-36(5)71)54(35(4)88-68)104-67-62(97-44(13)79)57(94-41(10)76)52(33(2)87-67)91-38(7)73/h33-35,48-50,52-70H,18-32H2,1-17H3/t33-,34-,35-,48-,49+,50+,52-,53-,54-,55+,56-,57+,58+,59+,60-,61+,62+,63+,64+,65+,66-,67-,68-,69-,70-/m0/s1
InChIKeyKVIGMJMVGYLQDO-BQHZFWGTSA-N
MW1523.58 g/mol
LogP4.30
Rot. Bonds37

About 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

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 (PubChem CID 14778567) has the molecular formula C70H106O36 and a molecular weight of 1523.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID14778567
Molecular FormulaC70H106O36
Molecular Weight1523.58 g/mol
Exact Mass1522.65
IUPAC Namemethyl (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
SMILESCCCCC[C@@H](CCCCCCCCCC(=O)OC)O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C70H106O36/c1-18-19-25-28-48(29-26-23-21-20-22-24-27-30-51(83)84-17)101-66-61(56(93-40(9)75)49(32-86-66)90-37(6)72)106-69-63(98-45(14)80)58(95-42(11)77)53(34(3)89-69)103-68-64(99-46(15)81)59(105-70-65(100-47(16)82)60(96-43(12)78)55(92-39(8)74)50(102-70)31-85-36(5)71)54(35(4)88-68)104-67-62(97-44(13)79)57(94-41(10)76)52(33(2)87-67)91-38(7)73/h33-35,48-50,52-70H,18-32H2,1-17H3/t33-,34-,35-,48-,49+,50+,52-,53-,54-,55+,56-,57+,58+,59+,60-,61+,62+,63+,64+,65+,66-,67-,68-,69-,70-/m0/s1
InChIKeyKVIGMJMVGYLQDO-BQHZFWGTSA-N
XLogP4.30
TPSA434.20 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds37
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001523.58
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

[(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate
CID 15922919
[(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,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11157859
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate
CID 163115182
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]oxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10819475
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
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 12775671
[(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
[(3R,4R,6S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethyl-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91865992
[(2R,3R,4S,5R,6R)-4,6-diacetyloxy-3,5-bis[[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl acetate
CID 102464617
methyl (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecanoyloxy-6-methyl-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate
CID 162931832
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC[C@@H](CCCCCCCCCC(=O)OC)O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of 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?
The InChIKey is KVIGMJMVGYLQDO-BQHZFWGTSA-N. The full InChI is InChI=1S/C70H106O36/c1-18-19-25-28-48(29-26-23-21-20-22-24-27-30-51(83)84-17)101-66-61(56(93-40(9)75)49(32-86-66)90-37(6)72)106-69-63(98-45(14)80)58(95-42(11)77)53(34(3)89-69)103-68-64(99-46(15)81)59(105-70-65(100-47(16)82)60(96-43(12)78)55(92-39(8)74)50(102-70)31-85-36(5)71)54(35(4)88-68)104-67-62(97-44(13)79)57(94-41(10)76)52(33(2)87-67)91-38(7)73/h33-35,48-50,52-70H,18-32H2,1-17H3/t33-,34-,35-,48-,49+,50+,52-,53-,54-,55+,56-,57+,58+,59+,60-,61+,62+,63+,64+,65+,66-,67-,68-,69-,70-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1523.58 g/mol, XLogP of 4.30, 37 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14778567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).