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

C18H26O9 — CID 139583364

IUPAC(4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone
SMILESCCO[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/C18H26O9/c1-5-24-15-9-14(20)12(4)26-17(22)8-10(2)25-16(21)7-6-13(19)11(3)27-18(15)23/h6-7,10-13,15,19H,5,8-9H2,1-4H3/b7-6-/t10-,11-,12-,13+,15-/m0/s1
InChIKeyFRSLVQFQUNGOIH-YWWMUZRTSA-N
MW386.40 g/mol
LogP0.47
Rot. Bonds2

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

(4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone (PubChem CID 139583364) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is (4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone.

Molecular Properties

Compound Name(4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone
PubChem CID139583364
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name(4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone
SMILESCCO[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/C18H26O9/c1-5-24-15-9-14(20)12(4)26-17(22)8-10(2)25-16(21)7-6-13(19)11(3)27-18(15)23/h6-7,10-13,15,19H,5,8-9H2,1-4H3/b7-6-/t10-,11-,12-,13+,15-/m0/s1
InChIKeyFRSLVQFQUNGOIH-YWWMUZRTSA-N
XLogP0.47
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-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,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone?
The IUPAC name of (4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone (CID 139583364) is (4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone.
What is the SMILES notation for (4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone?
The canonical SMILES for (4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone is CCO[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,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone?
The InChIKey is FRSLVQFQUNGOIH-YWWMUZRTSA-N. The full InChI is InChI=1S/C18H26O9/c1-5-24-15-9-14(20)12(4)26-17(22)8-10(2)25-16(21)7-6-13(19)11(3)27-18(15)23/h6-7,10-13,15,19H,5,8-9H2,1-4H3/b7-6-/t10-,11-,12-,13+,15-/m0/s1.
What are the key properties of (4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone?
(4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone has a molecular weight of 386.40 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone is sourced from PubChem (CID 139583364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).