(3R,4S,6R,7R,11E,13S,14R)-14-ethyl-4,6,13-trihydroxy-7-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione

C19H32O7 — CID 54578590

IUPAC(3R,4S,6R,7R,11E,13S,14R)-14-ethyl-4,6,13-trihydroxy-7-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)C[C@@H](O)[C@](C)(OC)CCC(=O)/C=C/[C@]1(C)O
InChIInChI=1S/C19H32O7/c1-6-16-18(3,24)9-7-13(20)8-10-19(4,25-5)15(22)11-14(21)12(2)17(23)26-16/h7,9,12,14-16,21-22,24H,6,8,10-11H2,1-5H3/b9-7+/t12-,14+,15-,16-,18+,19-/m1/s1
InChIKeyZNQIGWJWOYIOIN-SMJDVGNDSA-N
MW372.46 g/mol
LogP1.13
Rot. Bonds2

About (3R,4S,6R,7R,11E,13S,14R)-14-ethyl-4,6,13-trihydroxy-7-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione

(3R,4S,6R,7R,11E,13S,14R)-14-ethyl-4,6,13-trihydroxy-7-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione (PubChem CID 54578590) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is (3R,4S,6R,7R,11E,13S,14R)-14-ethyl-4,6,13-trihydroxy-7-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione.

Molecular Properties

Compound Name(3R,4S,6R,7R,11E,13S,14R)-14-ethyl-4,6,13-trihydroxy-7-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione
PubChem CID54578590
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name(3R,4S,6R,7R,11E,13S,14R)-14-ethyl-4,6,13-trihydroxy-7-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)C[C@@H](O)[C@](C)(OC)CCC(=O)/C=C/[C@]1(C)O
InChIInChI=1S/C19H32O7/c1-6-16-18(3,24)9-7-13(20)8-10-19(4,25-5)15(22)11-14(21)12(2)17(23)26-16/h7,9,12,14-16,21-22,24H,6,8,10-11H2,1-5H3/b9-7+/t12-,14+,15-,16-,18+,19-/m1/s1
InChIKeyZNQIGWJWOYIOIN-SMJDVGNDSA-N
XLogP1.13
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,4S,6R,7R,11E,13S,14R)-14-ethyl-4,6,13-trihydroxy-7-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,7R,11E,13S,14R)-14-ethyl-4,6,13-trihydroxy-7-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione?
The IUPAC name of (3R,4S,6R,7R,11E,13S,14R)-14-ethyl-4,6,13-trihydroxy-7-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione (CID 54578590) is (3R,4S,6R,7R,11E,13S,14R)-14-ethyl-4,6,13-trihydroxy-7-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione.
What is the SMILES notation for (3R,4S,6R,7R,11E,13S,14R)-14-ethyl-4,6,13-trihydroxy-7-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione?
The canonical SMILES for (3R,4S,6R,7R,11E,13S,14R)-14-ethyl-4,6,13-trihydroxy-7-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)C[C@@H](O)[C@](C)(OC)CCC(=O)/C=C/[C@]1(C)O.
What is the InChIKey of (3R,4S,6R,7R,11E,13S,14R)-14-ethyl-4,6,13-trihydroxy-7-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione?
The InChIKey is ZNQIGWJWOYIOIN-SMJDVGNDSA-N. The full InChI is InChI=1S/C19H32O7/c1-6-16-18(3,24)9-7-13(20)8-10-19(4,25-5)15(22)11-14(21)12(2)17(23)26-16/h7,9,12,14-16,21-22,24H,6,8,10-11H2,1-5H3/b9-7+/t12-,14+,15-,16-,18+,19-/m1/s1.
What are the key properties of (3R,4S,6R,7R,11E,13S,14R)-14-ethyl-4,6,13-trihydroxy-7-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione?
(3R,4S,6R,7R,11E,13S,14R)-14-ethyl-4,6,13-trihydroxy-7-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione has a molecular weight of 372.46 g/mol, XLogP of 1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R,7R,11E,13S,14R)-14-ethyl-4,6,13-trihydroxy-7-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione is sourced from PubChem (CID 54578590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).