methyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-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

C59H108O23 — CID 11240281

IUPACmethyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-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
SMILESCCCCCCCCCCCCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)OC)O[C@H](C)[C@H](O)[C@@H]3O)O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C59H108O23/c1-9-11-13-14-15-16-17-21-24-28-32-72-54-53(82-56-48(69)44(65)41(62)34(4)74-56)51(80-55-47(68)43(64)40(61)33(3)73-55)37(7)77-59(54)79-50-36(6)76-57(49(70)46(50)67)81-52-45(66)42(63)35(5)75-58(52)78-38(29-25-12-10-2)30-26-22-19-18-20-23-27-31-39(60)71-8/h33-38,40-59,61-70H,9-32H2,1-8H3/t33-,34-,35+,36-,37-,38-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50-,51-,52+,53+,54+,55-,56-,57-,58+,59-/m0/s1
InChIKeyDIFHNRDPJATVLR-KYCHCIJTSA-N
MW1185.49 g/mol
LogP3.82
Rot. Bonds36

About methyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-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

methyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-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 (PubChem CID 11240281) has the molecular formula C59H108O23 and a molecular weight of 1185.49 g/mol. Its IUPAC name is methyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-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.

Molecular Properties

Compound Namemethyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-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
PubChem CID11240281
Molecular FormulaC59H108O23
Molecular Weight1185.49 g/mol
Exact Mass1184.73
IUPAC Namemethyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-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
SMILESCCCCCCCCCCCCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)OC)O[C@H](C)[C@H](O)[C@@H]3O)O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C59H108O23/c1-9-11-13-14-15-16-17-21-24-28-32-72-54-53(82-56-48(69)44(65)41(62)34(4)74-56)51(80-55-47(68)43(64)40(61)33(3)73-55)37(7)77-59(54)79-50-36(6)76-57(49(70)46(50)67)81-52-45(66)42(63)35(5)75-58(52)78-38(29-25-12-10-2)30-26-22-19-18-20-23-27-31-39(60)71-8/h33-38,40-59,61-70H,9-32H2,1-8H3/t33-,34-,35+,36-,37-,38-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50-,51-,52+,53+,54+,55-,56-,57-,58+,59-/m0/s1
InChIKeyDIFHNRDPJATVLR-KYCHCIJTSA-N
XLogP3.82
TPSA330.13 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds36
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.49
LogP ≤ 53.82
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze methyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-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 with MolForge

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

Launch Full Analysis

Related Compounds

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
methyl 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate
CID 85238340
methyl (11R)-11-[[(2S,3aS,4S,6S,7S,7aR)-7-[(2R,3S,4S,5R,6S)-5-[[(2S,3aS,4R,6S,7S,7aR)-6-methyl-2-propan-2-yl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate
CID 163032812
methyl (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6S)-5-[(2R,3R,4R,5S,6S)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate
CID 177431858
methyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate
CID 11801979
11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 14284699
methyl 11-[3-[5-[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate
CID 77139814
11-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 73108951
3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid
CID 58546575
11-[3-[3-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxypentadecanoic acid
CID 162987562
propan-2-yl 3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxydecanoate
CID 177245718
(11S)-11-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 10056532

Frequently Asked Questions

What is the IUPAC name of methyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-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?
The IUPAC name of methyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-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 11240281) is methyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-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.
What is the SMILES notation for methyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-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?
The canonical SMILES for methyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-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 is CCCCCCCCCCCCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)OC)O[C@H](C)[C@H](O)[C@@H]3O)O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of methyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-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?
The InChIKey is DIFHNRDPJATVLR-KYCHCIJTSA-N. The full InChI is InChI=1S/C59H108O23/c1-9-11-13-14-15-16-17-21-24-28-32-72-54-53(82-56-48(69)44(65)41(62)34(4)74-56)51(80-55-47(68)43(64)40(61)33(3)73-55)37(7)77-59(54)79-50-36(6)76-57(49(70)46(50)67)81-52-45(66)42(63)35(5)75-58(52)78-38(29-25-12-10-2)30-26-22-19-18-20-23-27-31-39(60)71-8/h33-38,40-59,61-70H,9-32H2,1-8H3/t33-,34-,35+,36-,37-,38-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50-,51-,52+,53+,54+,55-,56-,57-,58+,59-/m0/s1.
What are the key properties of methyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-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?
methyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-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 has a molecular weight of 1185.49 g/mol, XLogP of 3.82, 36 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-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 is sourced from PubChem (CID 11240281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).