(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

C21H40O8 — CID 11133574

IUPAC(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C21H40O8/c1-8-14-21(7,28)18(25)11(3)15(22)10(2)9-20(6,27)17(24)12(4)16(23)13(5)19(26)29-14/h10-18,22-25,27-28H,8-9H2,1-7H3/t10-,11+,12+,13-,14-,15+,16+,17-,18-,20-,21-/m1/s1
InChIKeyFKRHDTMYHGOWPW-JODWSDJDSA-N
MW420.54 g/mol
LogP0.20
Rot. Bonds1

About (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 11133574) has the molecular formula C21H40O8 and a molecular weight of 420.54 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
PubChem CID11133574
Molecular FormulaC21H40O8
Molecular Weight420.54 g/mol
Exact Mass420.27
IUPAC Name(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C21H40O8/c1-8-14-21(7,28)18(25)11(3)15(22)10(2)9-20(6,27)17(24)12(4)16(23)13(5)19(26)29-14/h10-18,22-25,27-28H,8-9H2,1-7H3/t10-,11+,12+,13-,14-,15+,16+,17-,18-,20-,21-/m1/s1
InChIKeyFKRHDTMYHGOWPW-JODWSDJDSA-N
XLogP0.20
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 50.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one with MolForge

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Related Compounds

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3-alpha-Mycarosylerythronolide B
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Sorbitan Triisostearate
CID 171343
Oleandolide
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CID 44152234
(-)-Erythronolide B
CID 441113
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Tanikolide dimer
CID 46886715
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
The IUPAC name of (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 11133574) is (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.
What is the SMILES notation for (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
The canonical SMILES for (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
The InChIKey is FKRHDTMYHGOWPW-JODWSDJDSA-N. The full InChI is InChI=1S/C21H40O8/c1-8-14-21(7,28)18(25)11(3)15(22)10(2)9-20(6,27)17(24)12(4)16(23)13(5)19(26)29-14/h10-18,22-25,27-28H,8-9H2,1-7H3/t10-,11+,12+,13-,14-,15+,16+,17-,18-,20-,21-/m1/s1.
What are the key properties of (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one has a molecular weight of 420.54 g/mol, XLogP of 0.20, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 11133574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).