(4S,7E,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone

C17H24O9 — CID 10833071

IUPAC(4S,7E,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone
SMILESCO[C@H]1CC(=O)[C@H](C)OC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](O)[C@H](C)OC1=O
InChIInChI=1S/C17H24O9/c1-9-7-16(21)25-11(3)13(19)8-14(23-4)17(22)26-10(2)12(18)5-6-15(20)24-9/h5-6,9-12,14,18H,7-8H2,1-4H3/b6-5+/t9-,10-,11-,12+,14-/m0/s1
InChIKeyYDSGABQYSNZCFX-UPLIFLGUSA-N
MW372.37 g/mol
LogP0.08
Rot. Bonds1

About (4S,7E,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone

(4S,7E,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone (PubChem CID 10833071) has the molecular formula C17H24O9 and a molecular weight of 372.37 g/mol. Its IUPAC name is (4S,7E,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone.

Molecular Properties

Compound Name(4S,7E,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone
PubChem CID10833071
Molecular FormulaC17H24O9
Molecular Weight372.37 g/mol
Exact Mass372.14
IUPAC Name(4S,7E,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone
SMILESCO[C@H]1CC(=O)[C@H](C)OC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](O)[C@H](C)OC1=O
InChIInChI=1S/C17H24O9/c1-9-7-16(21)25-11(3)13(19)8-14(23-4)17(22)26-10(2)12(18)5-6-15(20)24-9/h5-6,9-12,14,18H,7-8H2,1-4H3/b6-5+/t9-,10-,11-,12+,14-/m0/s1
InChIKeyYDSGABQYSNZCFX-UPLIFLGUSA-N
XLogP0.08
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,7E,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7E,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone?
The IUPAC name of (4S,7E,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone (CID 10833071) is (4S,7E,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone.
What is the SMILES notation for (4S,7E,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone?
The canonical SMILES for (4S,7E,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone is CO[C@H]1CC(=O)[C@H](C)OC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](O)[C@H](C)OC1=O.
What is the InChIKey of (4S,7E,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone?
The InChIKey is YDSGABQYSNZCFX-UPLIFLGUSA-N. The full InChI is InChI=1S/C17H24O9/c1-9-7-16(21)25-11(3)13(19)8-14(23-4)17(22)26-10(2)12(18)5-6-15(20)24-9/h5-6,9-12,14,18H,7-8H2,1-4H3/b6-5+/t9-,10-,11-,12+,14-/m0/s1.
What are the key properties of (4S,7E,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone?
(4S,7E,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone has a molecular weight of 372.37 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7E,9R,10S,13S,16S)-9-hydroxy-13-methoxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone is sourced from PubChem (CID 10833071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).