[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate

C41H72O16 — CID 151069994

IUPAC[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@H](OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=C(C)C)O[C@H](COC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC
InChIInChI=1S/C41H72O16/c1-7-11-15-16-20-24-31(45)56-39-38(55-30(44)23-19-14-10-4)37(54-29(43)22-18-13-9-3)27(25-52-28(42)21-17-12-8-2)53-41(39)57-40(51)36(50)35(49)34(48)33(47)32(46)26(5)6/h27,33-41,46-51H,7-25H2,1-6H3/t27-,33-,34-,35+,36+,37-,38+,39+,40?,41+/m1/s1
InChIKeyMHXXJLQDKSAKTC-KRQOWCKTSA-N
MW821.01 g/mol
LogP4.72
Rot. Bonds30

About [(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate

[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate (PubChem CID 151069994) has the molecular formula C41H72O16 and a molecular weight of 821.01 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
PubChem CID151069994
Molecular FormulaC41H72O16
Molecular Weight821.01 g/mol
Exact Mass820.48
IUPAC Name[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@H](OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=C(C)C)O[C@H](COC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC
InChIInChI=1S/C41H72O16/c1-7-11-15-16-20-24-31(45)56-39-38(55-30(44)23-19-14-10-4)37(54-29(43)22-18-13-9-3)27(25-52-28(42)21-17-12-8-2)53-41(39)57-40(51)36(50)35(49)34(48)33(47)32(46)26(5)6/h27,33-41,46-51H,7-25H2,1-6H3/t27-,33-,34-,35+,36+,37-,38+,39+,40?,41+/m1/s1
InChIKeyMHXXJLQDKSAKTC-KRQOWCKTSA-N
XLogP4.72
TPSA245.04 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.01
LogP ≤ 54.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate 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

[(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate
CID 90112619
[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate
CID 90109088
[(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
CID 86717251
[(2S,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2S,3R)-1,2,3,4-tetrahydroxybutoxy]oxan-3-yl] octanoate
CID 90110480
[(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate
CID 90111027
[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
CID 166010184
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
CID 71474193
[(2R,3S,4S,5R,6R)-4,5-di(heptanoyloxy)-6-(heptanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate
CID 162645309
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
[(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,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate?
The IUPAC name of [(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate (CID 151069994) is [(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate is CCCCCCCC(=O)O[C@@H]1[C@H](OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=C(C)C)O[C@H](COC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC.
What is the InChIKey of [(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate?
The InChIKey is MHXXJLQDKSAKTC-KRQOWCKTSA-N. The full InChI is InChI=1S/C41H72O16/c1-7-11-15-16-20-24-31(45)56-39-38(55-30(44)23-19-14-10-4)37(54-29(43)22-18-13-9-3)27(25-52-28(42)21-17-12-8-2)53-41(39)57-40(51)36(50)35(49)34(48)33(47)32(46)26(5)6/h27,33-41,46-51H,7-25H2,1-6H3/t27-,33-,34-,35+,36+,37-,38+,39+,40?,41+/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate?
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate has a molecular weight of 821.01 g/mol, XLogP of 4.72, 30 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate is sourced from PubChem (CID 151069994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).