(4S,5R,6R,7S,9R,10S,11E,13E,16R)-7-ethyl-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one

C20H34O6 — CID 163058120

IUPAC(4S,5R,6R,7S,9R,10S,11E,13E,16R)-7-ethyl-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one
SMILESCC[C@H]1C[C@@H](C)[C@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H](O)[C@@H](OC)[C@@H]1O
InChIInChI=1S/C20H34O6/c1-5-15-11-13(2)16(21)10-8-6-7-9-14(3)26-18(23)12-17(22)20(25-4)19(15)24/h6-8,10,13-17,19-22,24H,5,9,11-12H2,1-4H3/b7-6+,10-8+/t13-,14-,15+,16-,17+,19-,20-/m1/s1
InChIKeyXXZCIGRXZDOUGK-AZYSOHNASA-N
MW370.49 g/mol
LogP1.97
Rot. Bonds2

About (4S,5R,6R,7S,9R,10S,11E,13E,16R)-7-ethyl-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one

(4S,5R,6R,7S,9R,10S,11E,13E,16R)-7-ethyl-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one (PubChem CID 163058120) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is (4S,5R,6R,7S,9R,10S,11E,13E,16R)-7-ethyl-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one.

Molecular Properties

Compound Name(4S,5R,6R,7S,9R,10S,11E,13E,16R)-7-ethyl-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one
PubChem CID163058120
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name(4S,5R,6R,7S,9R,10S,11E,13E,16R)-7-ethyl-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one
SMILESCC[C@H]1C[C@@H](C)[C@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H](O)[C@@H](OC)[C@@H]1O
InChIInChI=1S/C20H34O6/c1-5-15-11-13(2)16(21)10-8-6-7-9-14(3)26-18(23)12-17(22)20(25-4)19(15)24/h6-8,10,13-17,19-22,24H,5,9,11-12H2,1-4H3/b7-6+,10-8+/t13-,14-,15+,16-,17+,19-,20-/m1/s1
InChIKeyXXZCIGRXZDOUGK-AZYSOHNASA-N
XLogP1.97
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S,5R,6R,7S,9R,10S,11E,13E,16R)-7-ethyl-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,7S,9R,10S,11E,13E,16R)-7-ethyl-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one?
The IUPAC name of (4S,5R,6R,7S,9R,10S,11E,13E,16R)-7-ethyl-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one (CID 163058120) is (4S,5R,6R,7S,9R,10S,11E,13E,16R)-7-ethyl-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one.
What is the SMILES notation for (4S,5R,6R,7S,9R,10S,11E,13E,16R)-7-ethyl-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one?
The canonical SMILES for (4S,5R,6R,7S,9R,10S,11E,13E,16R)-7-ethyl-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one is CC[C@H]1C[C@@H](C)[C@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H](O)[C@@H](OC)[C@@H]1O.
What is the InChIKey of (4S,5R,6R,7S,9R,10S,11E,13E,16R)-7-ethyl-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one?
The InChIKey is XXZCIGRXZDOUGK-AZYSOHNASA-N. The full InChI is InChI=1S/C20H34O6/c1-5-15-11-13(2)16(21)10-8-6-7-9-14(3)26-18(23)12-17(22)20(25-4)19(15)24/h6-8,10,13-17,19-22,24H,5,9,11-12H2,1-4H3/b7-6+,10-8+/t13-,14-,15+,16-,17+,19-,20-/m1/s1.
What are the key properties of (4S,5R,6R,7S,9R,10S,11E,13E,16R)-7-ethyl-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one?
(4S,5R,6R,7S,9R,10S,11E,13E,16R)-7-ethyl-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one has a molecular weight of 370.49 g/mol, XLogP of 1.97, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,7S,9R,10S,11E,13E,16R)-7-ethyl-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one is sourced from PubChem (CID 163058120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).