[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(6-methylheptanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 6-methylheptanoate

C36H64O14 — CID 91543236

IUPAC[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(6-methylheptanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 6-methylheptanoate
SMILESCC(C)CCCCC(=O)O[C@]1(C(=O)CCCCC(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[C@]1(C(=O)CCCCC(C)C)[C@@]1(O)[C@@H](CO)O[C@](O)(CO)[C@H]1O
InChIInChI=1S/C36H64O14/c1-22(2)13-7-10-16-26(40)35(50-29(42)18-12-9-15-24(5)6)31(44)30(43)25(19-37)48-36(35,27(41)17-11-8-14-23(3)4)34(47)28(20-38)49-33(46,21-39)32(34)45/h22-25,28,30-32,37-39,43-47H,7-21H2,1-6H3/t25-,28-,30-,31+,32-,33-,34-,35-,36-/m1/s1
InChIKeyCURRUAOVVGNQDI-DKVXXXRLSA-N
MW720.89 g/mol
LogP1.07
Rot. Bonds22

About [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(6-methylheptanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 6-methylheptanoate

[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(6-methylheptanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 6-methylheptanoate (PubChem CID 91543236) has the molecular formula C36H64O14 and a molecular weight of 720.89 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(6-methylheptanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 6-methylheptanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(6-methylheptanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 6-methylheptanoate
PubChem CID91543236
Molecular FormulaC36H64O14
Molecular Weight720.89 g/mol
Exact Mass720.43
IUPAC Name[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(6-methylheptanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 6-methylheptanoate
SMILESCC(C)CCCCC(=O)O[C@]1(C(=O)CCCCC(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[C@]1(C(=O)CCCCC(C)C)[C@@]1(O)[C@@H](CO)O[C@](O)(CO)[C@H]1O
InChIInChI=1S/C36H64O14/c1-22(2)13-7-10-16-26(40)35(50-29(42)18-12-9-15-24(5)6)31(44)30(43)25(19-37)48-36(35,27(41)17-11-8-14-23(3)4)34(47)28(20-38)49-33(46,21-39)32(34)45/h22-25,28,30-32,37-39,43-47H,7-21H2,1-6H3/t25-,28-,30-,31+,32-,33-,34-,35-,36-/m1/s1
InChIKeyCURRUAOVVGNQDI-DKVXXXRLSA-N
XLogP1.07
TPSA240.74 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.89
LogP ≤ 51.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(6-methylheptanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 6-methylheptanoate with MolForge

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Related Compounds

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CID 443565
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CID 308371
(2S)-2-[(2R,3S,4R,5R,6R)-5-ethyl-6-[(2R,3R,4S,6R)-6-[(2R,3R,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxybutyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]butanoic acid
CID 122746
2-(6-(6-(5'-Ethyl-2'-hydroxy-5'-(1-hydroxyethyl)-2,3',4-trimethyl(2,2'-bioxolan)-5-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-2-hydroxy-3,5-dimethyloxan-2-yl)propanoic acid
CID 163394
Ferensimycin B
CID 163395
Antibiotic X 14873H
CID 174676
Antibiotic X 14873A
CID 174677
Desacetyllankamycin
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Antibiotic X 14889A
CID 13491355

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(6-methylheptanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 6-methylheptanoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(6-methylheptanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 6-methylheptanoate (CID 91543236) is [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(6-methylheptanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 6-methylheptanoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(6-methylheptanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 6-methylheptanoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(6-methylheptanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 6-methylheptanoate is CC(C)CCCCC(=O)O[C@]1(C(=O)CCCCC(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[C@]1(C(=O)CCCCC(C)C)[C@@]1(O)[C@@H](CO)O[C@](O)(CO)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(6-methylheptanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 6-methylheptanoate?
The InChIKey is CURRUAOVVGNQDI-DKVXXXRLSA-N. The full InChI is InChI=1S/C36H64O14/c1-22(2)13-7-10-16-26(40)35(50-29(42)18-12-9-15-24(5)6)31(44)30(43)25(19-37)48-36(35,27(41)17-11-8-14-23(3)4)34(47)28(20-38)49-33(46,21-39)32(34)45/h22-25,28,30-32,37-39,43-47H,7-21H2,1-6H3/t25-,28-,30-,31+,32-,33-,34-,35-,36-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(6-methylheptanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 6-methylheptanoate?
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(6-methylheptanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 6-methylheptanoate has a molecular weight of 720.89 g/mol, XLogP of 1.07, 22 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(6-methylheptanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 6-methylheptanoate is sourced from PubChem (CID 91543236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).