[1-oxo-1-(2-oxo-2-pyren-1-ylethoxy)nonan-3-yl] 4-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-non-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate

C58H80O15 — CID 102505833

IUPAC[1-oxo-1-(2-oxo-2-pyren-1-ylethoxy)nonan-3-yl] 4-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-non-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate
SMILESCCCCCC/C=C/C(=O)O[C@H]1[C@H](O[C@H]2[C@H](OC(CCCCCC)CCC(=O)OC(CCCCCC)CC(=O)OCC(=O)c3ccc4ccc5cccc6ccc3c4c56)O[C@@H](C)[C@H](O)[C@H]2O)O[C@@H](C)[C@H](O)[C@H]1O
InChIInChI=1S/C58H80O15/c1-6-9-12-15-16-19-25-46(60)72-55-53(65)51(63)37(5)69-58(55)73-56-54(66)52(64)36(4)68-57(56)71-41(23-17-13-10-7-2)30-33-47(61)70-42(24-18-14-11-8-3)34-48(62)67-35-45(59)43-31-28-40-27-26-38-21-20-22-39-29-32-44(43)50(40)49(38)39/h19-22,25-29,31-32,36-37,41-42,51-58,63-66H,6-18,23-24,30,33-35H2,1-5H3/b25-19+/t36-,37-,41?,42?,51-,52-,53+,54+,55+,56+,57-,58-/m0/s1
InChIKeyAYHCEVDOMDWRSU-VAZSHNGXSA-N
MW1017.26 g/mol
LogP9.47
Rot. Bonds30

About [1-oxo-1-(2-oxo-2-pyren-1-ylethoxy)nonan-3-yl] 4-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-non-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate

[1-oxo-1-(2-oxo-2-pyren-1-ylethoxy)nonan-3-yl] 4-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-non-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate (PubChem CID 102505833) has the molecular formula C58H80O15 and a molecular weight of 1017.26 g/mol. Its IUPAC name is [1-oxo-1-(2-oxo-2-pyren-1-ylethoxy)nonan-3-yl] 4-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-non-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate.

Molecular Properties

Compound Name[1-oxo-1-(2-oxo-2-pyren-1-ylethoxy)nonan-3-yl] 4-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-non-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate
PubChem CID102505833
Molecular FormulaC58H80O15
Molecular Weight1017.26 g/mol
Exact Mass1016.55
IUPAC Name[1-oxo-1-(2-oxo-2-pyren-1-ylethoxy)nonan-3-yl] 4-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-non-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate
SMILESCCCCCC/C=C/C(=O)O[C@H]1[C@H](O[C@H]2[C@H](OC(CCCCCC)CCC(=O)OC(CCCCCC)CC(=O)OCC(=O)c3ccc4ccc5cccc6ccc3c4c56)O[C@@H](C)[C@H](O)[C@H]2O)O[C@@H](C)[C@H](O)[C@H]1O
InChIInChI=1S/C58H80O15/c1-6-9-12-15-16-19-25-46(60)72-55-53(65)51(63)37(5)69-58(55)73-56-54(66)52(64)36(4)68-57(56)71-41(23-17-13-10-7-2)30-33-47(61)70-42(24-18-14-11-8-3)34-48(62)67-35-45(59)43-31-28-40-27-26-38-21-20-22-39-29-32-44(43)50(40)49(38)39/h19-22,25-29,31-32,36-37,41-42,51-58,63-66H,6-18,23-24,30,33-35H2,1-5H3/b25-19+/t36-,37-,41?,42?,51-,52-,53+,54+,55+,56+,57-,58-/m0/s1
InChIKeyAYHCEVDOMDWRSU-VAZSHNGXSA-N
XLogP9.47
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.26
LogP ≤ 59.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [1-oxo-1-(2-oxo-2-pyren-1-ylethoxy)nonan-3-yl] 4-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-non-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate 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

3-[3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxydecanoyloxy]decanoate
CID 53262312
(3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid
CID 164709148
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
3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid
CID 163115320
12-[(2S,3R,4R,5R,6S)-3-[(2R,3S,4S,5S,6R)-3-dec-2-enoyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(1-hydroxyoctyl)-3-oxododecanoic acid
CID 54337053
[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxodecan-3-yl] 3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxydecanoate
CID 170674607
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
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 (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
3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid
CID 163429661
(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid
CID 155058698
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid
CID 101420107

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-oxo-2-pyren-1-ylethoxy)nonan-3-yl] 4-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-non-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate?
The IUPAC name of [1-oxo-1-(2-oxo-2-pyren-1-ylethoxy)nonan-3-yl] 4-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-non-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate (CID 102505833) is [1-oxo-1-(2-oxo-2-pyren-1-ylethoxy)nonan-3-yl] 4-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-non-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate.
What is the SMILES notation for [1-oxo-1-(2-oxo-2-pyren-1-ylethoxy)nonan-3-yl] 4-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-non-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate?
The canonical SMILES for [1-oxo-1-(2-oxo-2-pyren-1-ylethoxy)nonan-3-yl] 4-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-non-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate is CCCCCC/C=C/C(=O)O[C@H]1[C@H](O[C@H]2[C@H](OC(CCCCCC)CCC(=O)OC(CCCCCC)CC(=O)OCC(=O)c3ccc4ccc5cccc6ccc3c4c56)O[C@@H](C)[C@H](O)[C@H]2O)O[C@@H](C)[C@H](O)[C@H]1O.
What is the InChIKey of [1-oxo-1-(2-oxo-2-pyren-1-ylethoxy)nonan-3-yl] 4-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-non-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate?
The InChIKey is AYHCEVDOMDWRSU-VAZSHNGXSA-N. The full InChI is InChI=1S/C58H80O15/c1-6-9-12-15-16-19-25-46(60)72-55-53(65)51(63)37(5)69-58(55)73-56-54(66)52(64)36(4)68-57(56)71-41(23-17-13-10-7-2)30-33-47(61)70-42(24-18-14-11-8-3)34-48(62)67-35-45(59)43-31-28-40-27-26-38-21-20-22-39-29-32-44(43)50(40)49(38)39/h19-22,25-29,31-32,36-37,41-42,51-58,63-66H,6-18,23-24,30,33-35H2,1-5H3/b25-19+/t36-,37-,41?,42?,51-,52-,53+,54+,55+,56+,57-,58-/m0/s1.
What are the key properties of [1-oxo-1-(2-oxo-2-pyren-1-ylethoxy)nonan-3-yl] 4-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-non-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate?
[1-oxo-1-(2-oxo-2-pyren-1-ylethoxy)nonan-3-yl] 4-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-non-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate has a molecular weight of 1017.26 g/mol, XLogP of 9.47, 30 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-oxo-2-pyren-1-ylethoxy)nonan-3-yl] 4-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(E)-non-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoate is sourced from PubChem (CID 102505833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).