[(6E,8E)-1-[1-[[3-hydroxy-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodeca-6,8-dien-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate

C45H80N2O13 — CID 145379959

IUPAC[(6E,8E)-1-[1-[[3-hydroxy-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodeca-6,8-dien-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate
SMILESC/C=C/C=C/CCC(CC(=O)OC(CCCCCCC)CC(=O)NC(CO)C(=O)NC(CO)CC(C)C)OC(=O)CC(CCCCCCC)OC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C45H80N2O13/c1-7-10-13-16-19-22-34(26-38(50)47-37(30-49)44(56)46-33(29-48)25-31(4)5)58-39(51)27-35(23-20-17-14-11-8-2)59-40(52)28-36(24-21-18-15-12-9-3)60-45-43(55)42(54)41(53)32(6)57-45/h8,11,14,17,31-37,41-43,45,48-49,53-55H,7,9-10,12-13,15-16,18-30H2,1-6H3,(H,46,56)(H,47,50)/b11-8+,17-14+
InChIKeyBROPKJSTVXFEQX-LDRANXPESA-N
MW857.14 g/mol
LogP4.83
Rot. Bonds33

About [(6E,8E)-1-[1-[[3-hydroxy-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodeca-6,8-dien-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate

[(6E,8E)-1-[1-[[3-hydroxy-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodeca-6,8-dien-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate (PubChem CID 145379959) has the molecular formula C45H80N2O13 and a molecular weight of 857.14 g/mol. Its IUPAC name is [(6E,8E)-1-[1-[[3-hydroxy-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodeca-6,8-dien-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate.

Molecular Properties

Compound Name[(6E,8E)-1-[1-[[3-hydroxy-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodeca-6,8-dien-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate
PubChem CID145379959
Molecular FormulaC45H80N2O13
Molecular Weight857.14 g/mol
Exact Mass856.57
IUPAC Name[(6E,8E)-1-[1-[[3-hydroxy-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodeca-6,8-dien-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate
SMILESC/C=C/C=C/CCC(CC(=O)OC(CCCCCCC)CC(=O)NC(CO)C(=O)NC(CO)CC(C)C)OC(=O)CC(CCCCCCC)OC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C45H80N2O13/c1-7-10-13-16-19-22-34(26-38(50)47-37(30-49)44(56)46-33(29-48)25-31(4)5)58-39(51)27-35(23-20-17-14-11-8-2)59-40(52)28-36(24-21-18-15-12-9-3)60-45-43(55)42(54)41(53)32(6)57-45/h8,11,14,17,31-37,41-43,45,48-49,53-55H,7,9-10,12-13,15-16,18-30H2,1-6H3,(H,46,56)(H,47,50)/b11-8+,17-14+
InChIKeyBROPKJSTVXFEQX-LDRANXPESA-N
XLogP4.83
TPSA230.41 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.14
LogP ≤ 54.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(6E,8E)-1-[1-[[3-hydroxy-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodeca-6,8-dien-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate with MolForge

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Launch Full Analysis

Related Compounds

[(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate
CID 171353368
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
3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid
CID 163115320
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 58546576
3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 90167608
3-[3-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 129094958
3-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxydecanoyloxy]decanoic acid;(2R,3R,4S,5S,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174931355
(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
3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid
CID 146578756
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

Frequently Asked Questions

What is the IUPAC name of [(6E,8E)-1-[1-[[3-hydroxy-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodeca-6,8-dien-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate?
The IUPAC name of [(6E,8E)-1-[1-[[3-hydroxy-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodeca-6,8-dien-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate (CID 145379959) is [(6E,8E)-1-[1-[[3-hydroxy-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodeca-6,8-dien-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate.
What is the SMILES notation for [(6E,8E)-1-[1-[[3-hydroxy-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodeca-6,8-dien-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate?
The canonical SMILES for [(6E,8E)-1-[1-[[3-hydroxy-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodeca-6,8-dien-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate is C/C=C/C=C/CCC(CC(=O)OC(CCCCCCC)CC(=O)NC(CO)C(=O)NC(CO)CC(C)C)OC(=O)CC(CCCCCCC)OC1OC(C)C(O)C(O)C1O.
What is the InChIKey of [(6E,8E)-1-[1-[[3-hydroxy-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodeca-6,8-dien-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate?
The InChIKey is BROPKJSTVXFEQX-LDRANXPESA-N. The full InChI is InChI=1S/C45H80N2O13/c1-7-10-13-16-19-22-34(26-38(50)47-37(30-49)44(56)46-33(29-48)25-31(4)5)58-39(51)27-35(23-20-17-14-11-8-2)59-40(52)28-36(24-21-18-15-12-9-3)60-45-43(55)42(54)41(53)32(6)57-45/h8,11,14,17,31-37,41-43,45,48-49,53-55H,7,9-10,12-13,15-16,18-30H2,1-6H3,(H,46,56)(H,47,50)/b11-8+,17-14+.
What are the key properties of [(6E,8E)-1-[1-[[3-hydroxy-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodeca-6,8-dien-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate?
[(6E,8E)-1-[1-[[3-hydroxy-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodeca-6,8-dien-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate has a molecular weight of 857.14 g/mol, XLogP of 4.83, 33 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,8E)-1-[1-[[3-hydroxy-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodeca-6,8-dien-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate is sourced from PubChem (CID 145379959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).