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

C33H58O14 — CID 91464200

IUPAC[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(5-methylhexanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 5-methylhexanoate
SMILESCC(C)CCCC(=O)O[C@]1(C(=O)CCCC(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[C@]1(C(=O)CCCC(C)C)[C@@]1(O)[C@@H](CO)O[C@](O)(CO)[C@H]1O
InChIInChI=1S/C33H58O14/c1-19(2)10-7-13-23(37)32(47-26(39)15-9-12-21(5)6)28(41)27(40)22(16-34)45-33(32,24(38)14-8-11-20(3)4)31(44)25(17-35)46-30(43,18-36)29(31)42/h19-22,25,27-29,34-36,40-44H,7-18H2,1-6H3/t22-,25-,27-,28+,29-,30-,31-,32-,33-/m1/s1
InChIKeyNGDUTMGCXAAOJA-OQRGUPIASA-N
MW678.81 g/mol
LogP-0.10
Rot. Bonds19

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

[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(5-methylhexanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 5-methylhexanoate (PubChem CID 91464200) has the molecular formula C33H58O14 and a molecular weight of 678.81 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(5-methylhexanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 5-methylhexanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(5-methylhexanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 5-methylhexanoate
PubChem CID91464200
Molecular FormulaC33H58O14
Molecular Weight678.81 g/mol
Exact Mass678.38
IUPAC Name[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(5-methylhexanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 5-methylhexanoate
SMILESCC(C)CCCC(=O)O[C@]1(C(=O)CCCC(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[C@]1(C(=O)CCCC(C)C)[C@@]1(O)[C@@H](CO)O[C@](O)(CO)[C@H]1O
InChIInChI=1S/C33H58O14/c1-19(2)10-7-13-23(37)32(47-26(39)15-9-12-21(5)6)28(41)27(40)22(16-34)45-33(32,24(38)14-8-11-20(3)4)31(44)25(17-35)46-30(43,18-36)29(31)42/h19-22,25,27-29,34-36,40-44H,7-18H2,1-6H3/t22-,25-,27-,28+,29-,30-,31-,32-,33-/m1/s1
InChIKeyNGDUTMGCXAAOJA-OQRGUPIASA-N
XLogP-0.10
TPSA240.74 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.81
LogP ≤ 5-0.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(5-methylhexanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 5-methylhexanoate 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
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CID 163395
Antibiotic X 14873H
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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(5-methylhexanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 5-methylhexanoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(5-methylhexanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 5-methylhexanoate (CID 91464200) is [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(5-methylhexanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 5-methylhexanoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(5-methylhexanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 5-methylhexanoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(5-methylhexanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 5-methylhexanoate is CC(C)CCCC(=O)O[C@]1(C(=O)CCCC(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[C@]1(C(=O)CCCC(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(5-methylhexanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 5-methylhexanoate?
The InChIKey is NGDUTMGCXAAOJA-OQRGUPIASA-N. The full InChI is InChI=1S/C33H58O14/c1-19(2)10-7-13-23(37)32(47-26(39)15-9-12-21(5)6)28(41)27(40)22(16-34)45-33(32,24(38)14-8-11-20(3)4)31(44)25(17-35)46-30(43,18-36)29(31)42/h19-22,25,27-29,34-36,40-44H,7-18H2,1-6H3/t22-,25-,27-,28+,29-,30-,31-,32-,33-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(5-methylhexanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 5-methylhexanoate?
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(5-methylhexanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 5-methylhexanoate has a molecular weight of 678.81 g/mol, XLogP of -0.10, 19 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(5-methylhexanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 5-methylhexanoate is sourced from PubChem (CID 91464200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).