(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one

C23H36O9 — CID 10671494

IUPAC(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one
SMILESC/C1=C\CC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@](C)(O)/C=C/[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H36O9/c1-13-6-5-7-14(2)16(8-10-23(4,29)11-9-18(25)30-15(13)3)31-22-21(28)20(27)19(26)17(12-24)32-22/h7-11,13,15-17,19-22,24,26-29H,5-6,12H2,1-4H3/b10-8+,11-9+,14-7+/t13-,15+,16-,17+,19+,20-,21+,22-,23+/m0/s1
InChIKeyHFUKSHWNUBWWHB-UGERLSFTSA-N
MW456.53 g/mol
LogP0.34
Rot. Bonds3

About (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one

(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one (PubChem CID 10671494) has the molecular formula C23H36O9 and a molecular weight of 456.53 g/mol. Its IUPAC name is (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one.

Molecular Properties

Compound Name(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one
PubChem CID10671494
Molecular FormulaC23H36O9
Molecular Weight456.53 g/mol
Exact Mass456.24
IUPAC Name(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one
SMILESC/C1=C\CC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@](C)(O)/C=C/[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H36O9/c1-13-6-5-7-14(2)16(8-10-23(4,29)11-9-18(25)30-15(13)3)31-22-21(28)20(27)19(26)17(12-24)32-22/h7-11,13,15-17,19-22,24,26-29H,5-6,12H2,1-4H3/b10-8+,11-9+,14-7+/t13-,15+,16-,17+,19+,20-,21+,22-,23+/m0/s1
InChIKeyHFUKSHWNUBWWHB-UGERLSFTSA-N
XLogP0.34
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one?
The IUPAC name of (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one (CID 10671494) is (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one.
What is the SMILES notation for (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one?
The canonical SMILES for (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one is C/C1=C\CC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@](C)(O)/C=C/[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one?
The InChIKey is HFUKSHWNUBWWHB-UGERLSFTSA-N. The full InChI is InChI=1S/C23H36O9/c1-13-6-5-7-14(2)16(8-10-23(4,29)11-9-18(25)30-15(13)3)31-22-21(28)20(27)19(26)17(12-24)32-22/h7-11,13,15-17,19-22,24,26-29H,5-6,12H2,1-4H3/b10-8+,11-9+,14-7+/t13-,15+,16-,17+,19+,20-,21+,22-,23+/m0/s1.
What are the key properties of (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one?
(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one has a molecular weight of 456.53 g/mol, XLogP of 0.34, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one is sourced from PubChem (CID 10671494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).