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

C32H52O7 — CID 59078360

IUPAC(3R,5R,6R,7S,9R,11E,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
SMILESC=CCO[C@@]1(C)C[C@@H](C)C(=O)/C(C)=C/C(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1OC1O[C@H](C)C[C@H](C)[C@H]1C
InChIInChI=1S/C32H52O7/c1-12-14-36-32(11)17-21(6)27(33)20(5)15-19(4)26(13-2)38-30(35)25(10)28(34)24(9)29(32)39-31-23(8)18(3)16-22(7)37-31/h12,15,18-19,21-26,29,31H,1,13-14,16-17H2,2-11H3/b20-15+/t18-,19?,21+,22+,23+,24-,25+,26+,29+,31?,32-/m0/s1
InChIKeyYRHRBUQFOLJCOR-NZHDIFRRSA-N
MW548.76 g/mol
LogP6.09
Rot. Bonds6

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

(3R,5R,6R,7S,9R,11E,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione (PubChem CID 59078360) has the molecular formula C32H52O7 and a molecular weight of 548.76 g/mol. Its IUPAC name is (3R,5R,6R,7S,9R,11E,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-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,7S,9R,11E,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
PubChem CID59078360
Molecular FormulaC32H52O7
Molecular Weight548.76 g/mol
Exact Mass548.37
IUPAC Name(3R,5R,6R,7S,9R,11E,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
SMILESC=CCO[C@@]1(C)C[C@@H](C)C(=O)/C(C)=C/C(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1OC1O[C@H](C)C[C@H](C)[C@H]1C
InChIInChI=1S/C32H52O7/c1-12-14-36-32(11)17-21(6)27(33)20(5)15-19(4)26(13-2)38-30(35)25(10)28(34)24(9)29(32)39-31-23(8)18(3)16-22(7)37-31/h12,15,18-19,21-26,29,31H,1,13-14,16-17H2,2-11H3/b20-15+/t18-,19?,21+,22+,23+,24-,25+,26+,29+,31?,32-/m0/s1
InChIKeyYRHRBUQFOLJCOR-NZHDIFRRSA-N
XLogP6.09
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.76
LogP ≤ 56.09
H-Bond Donors ≤ 50
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,7S,9R,11E,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-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,7S,9R,11E,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-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,7S,9R,11E,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione (CID 59078360) is (3R,5R,6R,7S,9R,11E,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-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,7S,9R,11E,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-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,7S,9R,11E,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione is C=CCO[C@@]1(C)C[C@@H](C)C(=O)/C(C)=C/C(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1OC1O[C@H](C)C[C@H](C)[C@H]1C.
What is the InChIKey of (3R,5R,6R,7S,9R,11E,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?
The InChIKey is YRHRBUQFOLJCOR-NZHDIFRRSA-N. The full InChI is InChI=1S/C32H52O7/c1-12-14-36-32(11)17-21(6)27(33)20(5)15-19(4)26(13-2)38-30(35)25(10)28(34)24(9)29(32)39-31-23(8)18(3)16-22(7)37-31/h12,15,18-19,21-26,29,31H,1,13-14,16-17H2,2-11H3/b20-15+/t18-,19?,21+,22+,23+,24-,25+,26+,29+,31?,32-/m0/s1.
What are the key properties of (3R,5R,6R,7S,9R,11E,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?
(3R,5R,6R,7S,9R,11E,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione has a molecular weight of 548.76 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R,7S,9R,11E,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione is sourced from PubChem (CID 59078360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).