(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid

C50H84O18 — CID 10629760

IUPAC(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid
SMILESCCCCC[C@H](C[C@H](CC(=O)O[C@H](CCCCC)C[C@H](CC(=O)O[C@H](CCCCC)C[C@H](CC(=O)O[C@H](CCCCC)C[C@H](CC(=O)O)OC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C50H84O18/c1-10-14-18-22-39(61-34(5)51)26-44(63-36(7)53)31-48(58)67-41(24-20-16-12-3)28-46(65-38(9)55)33-50(60)68-42(25-21-17-13-4)29-45(64-37(8)54)32-49(59)66-40(23-19-15-11-2)27-43(30-47(56)57)62-35(6)52/h39-46H,10-33H2,1-9H3,(H,56,57)/t39-,40-,41-,42-,43-,44-,45-,46-/m1/s1
InChIKeyMLBXJCSYEGENEF-KFWUEBFZSA-N
MW973.20 g/mol
LogP8.91
Rot. Bonds40

About (3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid

(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid (PubChem CID 10629760) has the molecular formula C50H84O18 and a molecular weight of 973.20 g/mol. Its IUPAC name is (3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid.

Molecular Properties

Compound Name(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid
PubChem CID10629760
Molecular FormulaC50H84O18
Molecular Weight973.20 g/mol
Exact Mass972.57
IUPAC Name(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid
SMILESCCCCC[C@H](C[C@H](CC(=O)O[C@H](CCCCC)C[C@H](CC(=O)O[C@H](CCCCC)C[C@H](CC(=O)O[C@H](CCCCC)C[C@H](CC(=O)O)OC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C50H84O18/c1-10-14-18-22-39(61-34(5)51)26-44(63-36(7)53)31-48(58)67-41(24-20-16-12-3)28-46(65-38(9)55)33-50(60)68-42(25-21-17-13-4)29-45(64-37(8)54)32-49(59)66-40(23-19-15-11-2)27-43(30-47(56)57)62-35(6)52/h39-46H,10-33H2,1-9H3,(H,56,57)/t39-,40-,41-,42-,43-,44-,45-,46-/m1/s1
InChIKeyMLBXJCSYEGENEF-KFWUEBFZSA-N
XLogP8.91
TPSA247.70 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds40
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.20
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-3,5-diacetyloxyhexacosanoic acid
CID 102203179
(3R)-3-acetyloxynonanoic acid
CID 54016264
3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid
CID 171337257
(3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid
CID 87369235
3-(3-hydroxyoctadecanoyloxy)decanoic acid
CID 175031364
3-(3-hydroxydecanoyloxy)tetradecanoic acid
CID 139584018
3-(3-hydroxydecanoyloxy)hexadecanoic acid
CID 139584015
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-nonanoyloxydodecanoic acid
CID 171117444
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid?
The IUPAC name of (3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid (CID 10629760) is (3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid.
What is the SMILES notation for (3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid?
The canonical SMILES for (3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid is CCCCC[C@H](C[C@H](CC(=O)O[C@H](CCCCC)C[C@H](CC(=O)O[C@H](CCCCC)C[C@H](CC(=O)O[C@H](CCCCC)C[C@H](CC(=O)O)OC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O.
What is the InChIKey of (3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid?
The InChIKey is MLBXJCSYEGENEF-KFWUEBFZSA-N. The full InChI is InChI=1S/C50H84O18/c1-10-14-18-22-39(61-34(5)51)26-44(63-36(7)53)31-48(58)67-41(24-20-16-12-3)28-46(65-38(9)55)33-50(60)68-42(25-21-17-13-4)29-45(64-37(8)54)32-49(59)66-40(23-19-15-11-2)27-43(30-47(56)57)62-35(6)52/h39-46H,10-33H2,1-9H3,(H,56,57)/t39-,40-,41-,42-,43-,44-,45-,46-/m1/s1.
What are the key properties of (3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid?
(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid has a molecular weight of 973.20 g/mol, XLogP of 8.91, 40 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid is sourced from PubChem (CID 10629760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).