(3R,5R,6R,9R,11E,13S,14R)-13-ethenyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione

C31H50O7 — CID 59078319

IUPAC(3R,5R,6R,9R,11E,13S,14R)-13-ethenyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
SMILESC=C[C@]1(O)/C=C(\C)C(=O)[C@H](C)CC(C)(C)[C@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]1CC
InChIInChI=1S/C31H50O7/c1-12-24-31(35,13-2)16-19(5)25(32)18(4)15-30(10,11)27(22(8)26(33)23(9)28(34)37-24)38-29-21(7)17(3)14-20(6)36-29/h13,16-18,20-24,27,29,35H,2,12,14-15H2,1,3-11H3/b19-16+/t17-,18+,20+,21+,22-,23+,24+,27+,29?,31-/m0/s1
InChIKeyDGOITSJYZIUPLS-DVILTDOPSA-N
MW534.73 g/mol
LogP5.44
Rot. Bonds4

About (3R,5R,6R,9R,11E,13S,14R)-13-ethenyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione

(3R,5R,6R,9R,11E,13S,14R)-13-ethenyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione (PubChem CID 59078319) has the molecular formula C31H50O7 and a molecular weight of 534.73 g/mol. Its IUPAC name is (3R,5R,6R,9R,11E,13S,14R)-13-ethenyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione.

Molecular Properties

Compound Name(3R,5R,6R,9R,11E,13S,14R)-13-ethenyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
PubChem CID59078319
Molecular FormulaC31H50O7
Molecular Weight534.73 g/mol
Exact Mass534.36
IUPAC Name(3R,5R,6R,9R,11E,13S,14R)-13-ethenyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
SMILESC=C[C@]1(O)/C=C(\C)C(=O)[C@H](C)CC(C)(C)[C@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]1CC
InChIInChI=1S/C31H50O7/c1-12-24-31(35,13-2)16-19(5)25(32)18(4)15-30(10,11)27(22(8)26(33)23(9)28(34)37-24)38-29-21(7)17(3)14-20(6)36-29/h13,16-18,20-24,27,29,35H,2,12,14-15H2,1,3-11H3/b19-16+/t17-,18+,20+,21+,22-,23+,24+,27+,29?,31-/m0/s1
InChIKeyDGOITSJYZIUPLS-DVILTDOPSA-N
XLogP5.44
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.73
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,5R,6R,9R,11E,13S,14R)-13-ethenyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,9R,11E,13S,14R)-13-ethenyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?
The IUPAC name of (3R,5R,6R,9R,11E,13S,14R)-13-ethenyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione (CID 59078319) is (3R,5R,6R,9R,11E,13S,14R)-13-ethenyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione.
What is the SMILES notation for (3R,5R,6R,9R,11E,13S,14R)-13-ethenyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?
The canonical SMILES for (3R,5R,6R,9R,11E,13S,14R)-13-ethenyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione is C=C[C@]1(O)/C=C(\C)C(=O)[C@H](C)CC(C)(C)[C@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]1CC.
What is the InChIKey of (3R,5R,6R,9R,11E,13S,14R)-13-ethenyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?
The InChIKey is DGOITSJYZIUPLS-DVILTDOPSA-N. The full InChI is InChI=1S/C31H50O7/c1-12-24-31(35,13-2)16-19(5)25(32)18(4)15-30(10,11)27(22(8)26(33)23(9)28(34)37-24)38-29-21(7)17(3)14-20(6)36-29/h13,16-18,20-24,27,29,35H,2,12,14-15H2,1,3-11H3/b19-16+/t17-,18+,20+,21+,22-,23+,24+,27+,29?,31-/m0/s1.
What are the key properties of (3R,5R,6R,9R,11E,13S,14R)-13-ethenyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?
(3R,5R,6R,9R,11E,13S,14R)-13-ethenyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione has a molecular weight of 534.73 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R,9R,11E,13S,14R)-13-ethenyl-14-ethyl-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione is sourced from PubChem (CID 59078319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).